5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

C13H12ClN3O2S2 — CID 114613979

IUPAC5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1Cl
InChIInChI=1S/C13H12ClN3O2S2/c1-8-2-3-9(6-11(8)14)17-21(18,19)10-4-5-12(13(15)20)16-7-10/h2-7,17H,1H3,(H2,15,20)
InChIKeyHAWPFWIBLVPQHT-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.48
Rot. Bonds4

About 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide

5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114613979) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114613979
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1Cl
InChIInChI=1S/C13H12ClN3O2S2/c1-8-2-3-9(6-11(8)14)17-21(18,19)10-4-5-12(13(15)20)16-7-10/h2-7,17H,1H3,(H2,15,20)
InChIKeyHAWPFWIBLVPQHT-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

5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005
6-amino-N-(3-chloro-4-methylphenyl)pyridine-3-sulfonamide
CID 62164219
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
5-[(3-chloro-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613985
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613978
5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614077
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
6-chloro-N-(3,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729839
5-[(3-chloro-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614097
6-chloro-N-(3-iodo-4-methylphenyl)pyridine-3-sulfonamide
CID 26950537

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114613979) is 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is Cc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is HAWPFWIBLVPQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-8-2-3-9(6-11(8)14)17-21(18,19)10-4-5-12(13(15)20)16-7-10/h2-7,17H,1H3,(H2,15,20).
What are the key properties of 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide 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 5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).