2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide

C13H20N2O2S3 — CID 63960014

IUPAC2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCSCC(C)CNS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S3/c1-10(8-19-2)7-15-20(16,17)9-11-5-3-4-6-12(11)13(14)18/h3-6,10,15H,7-9H2,1-2H3,(H2,14,18)
InChIKeyREOICHPHLJZWJP-UHFFFAOYSA-N
MW332.52 g/mol
LogP1.74
Rot. Bonds8

About 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide

2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 63960014) has the molecular formula C13H20N2O2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID63960014
Molecular FormulaC13H20N2O2S3
Molecular Weight332.52 g/mol
Exact Mass332.07
IUPAC Name2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCSCC(C)CNS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2O2S3/c1-10(8-19-2)7-15-20(16,17)9-11-5-3-4-6-12(11)13(14)18/h3-6,10,15H,7-9H2,1-2H3,(H2,14,18)
InChIKeyREOICHPHLJZWJP-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
1-(2-fluorophenyl)-N-[(2S)-3-hydroxy-2-methylpropyl]methanesulfonamide
CID 97087544
1-[3-(ethylaminomethyl)phenyl]-N-(2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106064765
2-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064886
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide (CID 63960014) is 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide is CSCC(C)CNS(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is REOICHPHLJZWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S3/c1-10(8-19-2)7-15-20(16,17)9-11-5-3-4-6-12(11)13(14)18/h3-6,10,15H,7-9H2,1-2H3,(H2,14,18).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide?
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 332.52 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 63960014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).