4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

C13H13N3O2S2 — CID 30053774

IUPAC4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C13H13N3O2S2/c1-9-6-7-15-12(8-9)16-20(17,18)11-4-2-10(3-5-11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyOJXPKGPGLNLILW-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.83
Rot. Bonds4

About 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide

4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (PubChem CID 30053774) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
PubChem CID30053774
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C13H13N3O2S2/c1-9-6-7-15-12(8-9)16-20(17,18)11-4-2-10(3-5-11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16)
InChIKeyOJXPKGPGLNLILW-UHFFFAOYSA-N
XLogP1.83
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.83
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-[(4-bromo-2-pyridinyl)sulfamoyl]benzamide
CID 102671827
4-iodo-3-methyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 71671396
4-fluoro-3-methyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 850130
4-(cyanomethyl)-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 79185274
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 28893727
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 29052014
N-(4-methyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 43119948
1,3-dimethyl-N-(4-methyl-2-pyridinyl)-2-oxobenzimidazole-5-sulfonamide
CID 35141950
2,3,5,6-tetramethyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 6462198
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide (CID 30053774) is 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is Cc1ccnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c1.
What is the InChIKey of 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is OJXPKGPGLNLILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-6-7-15-12(8-9)16-20(17,18)11-4-2-10(3-5-11)13(14)19/h2-8H,1H3,(H2,14,19)(H,15,16).
What are the key properties of 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 307.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 30053774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).