2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide

C13H20N2O2S3 — CID 106920370

IUPAC2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2O2S3/c1-9-8-11(4-5-12(9)13(14)18)20(16,17)15-7-6-10(2)19-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyBNAQVZHRGWANLC-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.05
Rot. Bonds7

About 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide

2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide (PubChem CID 106920370) has the molecular formula C13H20N2O2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
PubChem CID106920370
Molecular FormulaC13H20N2O2S3
Molecular Weight332.52 g/mol
Exact Mass332.07
IUPAC Name2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2O2S3/c1-9-8-11(4-5-12(9)13(14)18)20(16,17)15-7-6-10(2)19-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyBNAQVZHRGWANLC-UHFFFAOYSA-N
XLogP2.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)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-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide (CID 106920370) is 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide is CSC(C)CCNS(=O)(=O)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide?
The InChIKey is BNAQVZHRGWANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S3/c1-9-8-11(4-5-12(9)13(14)18)20(16,17)15-7-6-10(2)19-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide has a molecular weight of 332.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).