N-{[2-(dimethylamino)ethoxy]methanethioyl}aniline



Compound IDCDAMM00078
Common nameN-{[2-(dimethylamino)ethoxy]methanethioyl}aniline
IUPAC nameO-[2-(dimethylamino)ethyl] N-phenylcarbamothioate
Molecular formulaC11H16N2OS

Experimental data

Retention time56.02
Adduct[M+H]+
Actual mz225.105
Theoretical mz225.106
Error3.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2124

Identifiers and class information

Inchi keyYVHAYOPUPWBBPU-UHFFFAOYSA-N
SmilesCN(C)CCOC(=S)NC1=CC=CC=C1
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)224.32
Computed dipole moment(dipole)5.256
Total solvent accessible surface area (SASA)517.357
Hydrophobic component of SASA (FOSA)223.721
Hydrophilic component of SASA (FISA)34.668
Pie component of the SASA (PISA)204.089
Weakly polar component of the SASA (WPSA)54.879
Total solvent accesible volume (volume)839.866
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0328909
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0077316
Globularity descriptor (glob)0.832111
Predicted polarizability in cubic angstroms (QPpolrz)26.838
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.132
Predicted octanol/gas partition coefficient (QPlogPoct)12.334
Predicted water/gas partition coefficient (QPlogPw)7.13
Predicted octanol/water partition coefficient (QPlogPo/w)2.356
Predicted aqueous solubility (QPlogS)-2.666
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.524
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.948
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1158.9
Predicted brain/blood partition coefficient (QPlogBB)0.522
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1282.57
Predicted skin permeability, log Kp (QPlogKp)-3.118
PM3 calculated ionization potential (IP(ev))8.703
PM3 calculated electron affinity (EA(eV))0.867
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.033
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)95.581
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)35.367
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q16853AOC3Amine oxidase, copper containingT69619SEA
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O95718ESRRBEstrogen-related receptor betaT42025SEA
Q9UKP6UTS2RUrotensin II receptorT49072SEA
P62508ESRRGEstrogen-related receptor gammaT59875SEA
P49146NPY2RNeuropeptide Y receptor type 2T10670SEA
Q9NY46SCN3ASodium channel protein type III alpha subunitT76937SEA
Q9UQD0SCN8ASodium channel protein type VIII alpha subunitT58741SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T69619DI0190Hypertension[ICD-11: BA00-BA04]Q16853AOC3
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T49072DI0037Asthma[ICD-11: CA23]Q9UKP6UTS2R
T10670DI0009Acute diabete complication[ICD-11: 5A2Y]P49146NPY2R
T10670DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P49146NPY2R
T10670DI0308Obesity[ICD-11: 5B80-5B81]P49146NPY2R
T76937DI0030Angina pectoris[ICD-11: BA40]Q9NY46SCN3A
T58741DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q9UQD0SCN8A
T58741DI0135Epileptic encephalopathy[ICD-11: 8A62]Q9UQD0SCN8A

Copyright © 2025