Compound ID	CDAMM00003
Common name	Iminodimethanethiol
IUPAC name	(sulfanylmethylamino)methanethiol
Molecular formula	C₂H₇NS₂

Experimental data

Retention time	5.31
Adduct	[M+H]+
Actual mz	110.008
Theoretical mz	110.009
Error	6.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.523

Identifiers and class information

Inchi key	UQYHHBYNPBMDEF-UHFFFAOYSA-N
Smiles	C(NCS)S
Superclass	Organosulfur compounds
Class	Thiohemiaminal derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:32670
Pubchem Compound ID	5256138
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	2
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	109.204
Computed dipole moment(dipole)	2.886
Total solvent accessible surface area (SASA)	284.113
Hydrophobic component of SASA (FOSA)	92.872
Hydrophilic component of SASA (FISA)	21.727
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	169.514
Total solvent accesible volume (volume)	403.012
Number of hydrogen bond donors (donorHB)	2.6
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0206682
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0141885
Globularity descriptor (glob)	0.928723
Predicted polarizability in cubic angstroms (QPpolrz)	7.406
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.787
Predicted octanol/gas partition coefficient (QPlogPoct)	7.269
Predicted water/gas partition coefficient (QPlogPw)	5.998
Predicted octanol/water partition coefficient (QPlogPo/w)	0.526
Predicted aqueous solubility (QPlogS)	0.466
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.446
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.411
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1537.33
Predicted brain/blood partition coefficient (QPlogBB)	0.969
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7390.92
Predicted skin permeability, log Kp (QPlogKp)	-3.598
PM3 calculated ionization potential (IP(ev))	9.341
PM3 calculated electron affinity (EA(eV))	0.19
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.916
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.062
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)	14.595
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names