2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide

C12H18N2O4S3 — CID 106920261

IUPAC2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CS(C)(=O)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O4S3/c1-8-6-10(4-5-11(8)12(13)19)21(17,18)14-9(2)7-20(3,15)16/h4-6,9,14H,7H2,1-3H3,(H2,13,19)
InChIKeyMHWCQHCQGHUCRV-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.34
Rot. Bonds6

About 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide

2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106920261) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID106920261
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C)CS(C)(=O)=O)ccc1C(N)=S
InChIInChI=1S/C12H18N2O4S3/c1-8-6-10(4-5-11(8)12(13)19)21(17,18)14-9(2)7-20(3,15)16/h4-6,9,14H,7H2,1-3H3,(H2,13,19)
InChIKeyMHWCQHCQGHUCRV-UHFFFAOYSA-N
XLogP0.34
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)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-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
4-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64631806
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide (CID 106920261) is 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NC(C)CS(C)(=O)=O)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is MHWCQHCQGHUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-8-6-10(4-5-11(8)12(13)19)21(17,18)14-9(2)7-20(3,15)16/h4-6,9,14H,7H2,1-3H3,(H2,13,19).
What are the key properties of 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 350.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).