5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide

C13H13N3O2S3 — CID 114613978

IUPAC5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)c1
InChIInChI=1S/C13H13N3O2S3/c1-20-10-4-2-3-9(7-10)16-21(17,18)11-5-6-12(13(14)19)15-8-11/h2-8,16H,1H3,(H2,14,19)
InChIKeyXHMXWPSQJDTXTQ-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.24
Rot. Bonds5

About 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide

5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114613978) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114613978
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC Name5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)c1
InChIInChI=1S/C13H13N3O2S3/c1-20-10-4-2-3-9(7-10)16-21(17,18)11-5-6-12(13(14)19)15-8-11/h2-8,16H,1H3,(H2,14,19)
InChIKeyXHMXWPSQJDTXTQ-UHFFFAOYSA-N
XLogP2.24
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
6-cyano-N-(3-methylsulfanylphenyl)pyridine-3-sulfonamide
CID 115602109
5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613979
2-(methylamino)-N-(3-methylsulfanylphenyl)pyrimidine-5-sulfonamide
CID 62163890
2-methyl-5-[(3-methylsulfanylphenyl)sulfamoyl]benzamide
CID 2991974
5-[(3-chloro-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614097
5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614077
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
4-ethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 7594474
5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614162
2-(methylamino)-N-(3-methylsulfanylphenyl)pyridine-4-sulfonamide
CID 62164043

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114613978) is 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide is CSc1cccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)c1.
What is the InChIKey of 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is XHMXWPSQJDTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-20-10-4-2-3-9(7-10)16-21(17,18)11-5-6-12(13(14)19)15-8-11/h2-8,16H,1H3,(H2,14,19).
What are the key properties of 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 339.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114613978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).