4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13ClN2O2S2 — CID 30057456

IUPAC4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)cc2)cc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(8-13(9)15)17-21(18,19)12-6-3-10(4-7-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyBXOALAFKEZQVAY-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.08
Rot. Bonds4

About 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide

4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 30057456) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID30057456
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)cc2)cc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(8-13(9)15)17-21(18,19)12-6-3-10(4-7-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyBXOALAFKEZQVAY-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613979
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
4-(benzenesulfonamido)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126416723
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-4-iodobenzamide
CID 3955566
N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 126416212
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
6-amino-N-(3-chloro-4-methylphenyl)pyridine-3-sulfonamide
CID 62164219
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 30057456) is 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1ccc(NS(=O)(=O)c2ccc(C(N)=S)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is BXOALAFKEZQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-9-2-5-11(8-13(9)15)17-21(18,19)12-6-3-10(4-7-12)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 340.86 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 30057456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).