3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide

C9H13N3O2S3 — CID 106597383

IUPAC3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
SMILESCSCCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C9H13N3O2S3/c1-16-6-5-12-17(13,14)7-3-2-4-11-8(7)9(10)15/h2-4,12H,5-6H2,1H3,(H2,10,15)
InChIKeyMWIJQIBVGXKWCG-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.36
Rot. Bonds6

About 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide

3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 106597383) has the molecular formula C9H13N3O2S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
PubChem CID106597383
Molecular FormulaC9H13N3O2S3
Molecular Weight291.42 g/mol
Exact Mass291.02
IUPAC Name3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
SMILESCSCCNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C9H13N3O2S3/c1-16-6-5-12-17(13,14)7-3-2-4-11-8(7)9(10)15/h2-4,12H,5-6H2,1H3,(H2,10,15)
InChIKeyMWIJQIBVGXKWCG-UHFFFAOYSA-N
XLogP0.36
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597127
2-amino-N-(3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63962498
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364
N-[2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 106597853
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106596914
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide (CID 106597383) is 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide is CSCCNS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is MWIJQIBVGXKWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S3/c1-16-6-5-12-17(13,14)7-3-2-4-11-8(7)9(10)15/h2-4,12H,5-6H2,1H3,(H2,10,15).
What are the key properties of 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide?
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106597383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).