4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13ClN2O2S2 — CID 80694028

IUPAC4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-9-4-2-3-5-12(9)17-21(18,19)13-8-10(14(16)20)6-7-11(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyAXPLXQTUXYDCBU-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.08
Rot. Bonds4

About 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 80694028) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID80694028
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-9-4-2-3-5-12(9)17-21(18,19)13-8-10(14(16)20)6-7-11(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyAXPLXQTUXYDCBU-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

4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
4-chloro-N-(3,5-dichlorophenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4213074
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[(1S)-1-phenylethyl]benzamide
CID 126388612
N,N-dibenzyl-4-chloro-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 5126188
4-chloro-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4046422
methyl 3-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4-methylbenzoate
CID 126412706
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-(2-nitrophenyl)benzamide
CID 2910523
4-chloro-N-[(2,4-dichlorophenyl)methyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3578493
4-chloro-N-[(4-chlorophenyl)methyl]-N-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 28568554
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 126414116
4-chloro-3-[(2-methylphenyl)sulfonylamino]benzamide
CID 62999668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 80694028) is 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1ccccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is AXPLXQTUXYDCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-9-4-2-3-5-12(9)17-21(18,19)13-8-10(14(16)20)6-7-11(13)15/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[(2-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-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80694028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).