4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide

C13H11ClN2O2S2 — CID 43120080

IUPAC4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-2-1-3-12(8-10)20(17,18)16-11-6-4-9(5-7-11)13(15)19/h1-8,16H,(H2,15,19)
InChIKeyXIUSDMVHDRIDLO-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.78
Rot. Bonds4

About 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide

4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 43120080) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID43120080
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Name4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-2-1-3-12(8-10)20(17,18)16-11-6-4-9(5-7-11)13(15)19/h1-8,16H,(H2,15,19)
InChIKeyXIUSDMVHDRIDLO-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.78
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

3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
CID 87731949
3-chloro-N-(4-chloro-3-hydroxyphenyl)benzenesulfonamide
CID 64788491
[(3-chlorophenyl)sulfonylamino]thiourea
CID 65214631
3-chloro-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 82885473
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
(3-chlorophenyl)sulfonylurea
CID 117060605
3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
CID 112990324
3-chloro-N-(4-pyrazol-1-ylphenyl)benzenesulfonamide
CID 31913171

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide (CID 43120080) is 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is XIUSDMVHDRIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-10-2-1-3-12(8-10)20(17,18)16-11-6-4-9(5-7-11)13(15)19/h1-8,16H,(H2,15,19).
What are the key properties of 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide?
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide has a molecular weight of 326.83 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 43120080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).