4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide

C13H12ClN3O2S2 — CID 106919996

IUPAC4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1C(N)=S
InChIInChI=1S/C13H12ClN3O2S2/c1-8-6-10(3-4-11(8)13(15)20)21(18,19)17-12-5-2-9(14)7-16-12/h2-7H,1H3,(H2,15,20)(H,16,17)
InChIKeyIJYPARNJNVPDLS-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.48
Rot. Bonds4

About 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106919996) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106919996
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1C(N)=S
InChIInChI=1S/C13H12ClN3O2S2/c1-8-6-10(3-4-11(8)13(15)20)21(18,19)17-12-5-2-9(14)7-16-12/h2-7H,1H3,(H2,15,20)(H,16,17)
InChIKeyIJYPARNJNVPDLS-UHFFFAOYSA-N
XLogP2.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 28893727
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
3,4-dichloro-N-(5-chloro-2-pyridinyl)benzenesulfonamide
CID 74229116
N-(5-chloro-2-pyridinyl)-3,4-difluorobenzenesulfonamide
CID 19683191
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920069
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 6463370
N-(5-chloro-2-pyridinyl)-3-methyl-4-pentoxybenzenesulfonamide
CID 35202531
4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920416
5-amino-N-(5-chloro-2-pyridinyl)-2-methylbenzenesulfonamide
CID 28893400
5-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methoxy-N-methylbenzamide
CID 6471703

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106919996) is 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1C(N)=S.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is IJYPARNJNVPDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-8-6-10(3-4-11(8)13(15)20)21(18,19)17-12-5-2-9(14)7-16-12/h2-7H,1H3,(H2,15,20)(H,16,17).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 341.85 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106919996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).