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

C13H13N3O2S3 — CID 107642035

IUPAC3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H13N3O2S3/c1-20-10-6-3-2-5-9(10)16-21(17,18)11-7-4-8-15-12(11)13(14)19/h2-8,16H,1H3,(H2,14,19)
InChIKeyDAOJVXQWNIFTNY-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.24
Rot. Bonds5

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

3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 107642035) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID107642035
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC Name3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H13N3O2S3/c1-20-10-6-3-2-5-9(10)16-21(17,18)11-7-4-8-15-12(11)13(14)19/h2-8,16H,1H3,(H2,14,19)
InChIKeyDAOJVXQWNIFTNY-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

3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-[(2,5-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596322
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107600488
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596311
3-[(3-ethyl-1-methylpyrazol-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 107463285
3-(pyridin-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596301
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596336

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 107642035) is 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide is CSc1ccccc1NS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is DAOJVXQWNIFTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-20-10-6-3-2-5-9(10)16-21(17,18)11-7-4-8-15-12(11)13(14)19/h2-8,16H,1H3,(H2,14,19).
What are the key properties of 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(2-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 3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 107642035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).