3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide

C10H13ClN2O4S3 — CID 107808692

IUPAC3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H13ClN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(10(12)18)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,18)
InChIKeyOPVAXJOMMUQGID-UHFFFAOYSA-N
MW356.88 g/mol
LogP0.76
Rot. Bonds6

About 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide

3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide (PubChem CID 107808692) has the molecular formula C10H13ClN2O4S3 and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
PubChem CID107808692
Molecular FormulaC10H13ClN2O4S3
Molecular Weight356.88 g/mol
Exact Mass355.97
IUPAC Name3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H13ClN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(10(12)18)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,18)
InChIKeyOPVAXJOMMUQGID-UHFFFAOYSA-N
XLogP0.76
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107808759
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 63245426
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808694
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide (CID 107808692) is 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The InChIKey is OPVAXJOMMUQGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(10(12)18)6-8(9)11/h2-3,6,13H,4-5H2,1H3,(H2,12,18).
What are the key properties of 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide has a molecular weight of 356.88 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107808692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).