5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide

C12H19N3O2S3 — CID 114614743

IUPAC5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S3/c1-3-19-7-6-9(2)15-20(16,17)10-4-5-11(12(13)18)14-8-10/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyXKPWKHINVLPRAF-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.53
Rot. Bonds8

About 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide

5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 114614743) has the molecular formula C12H19N3O2S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID114614743
Molecular FormulaC12H19N3O2S3
Molecular Weight333.50 g/mol
Exact Mass333.06
IUPAC Name5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S3/c1-3-19-7-6-9(2)15-20(16,17)10-4-5-11(12(13)18)14-8-10/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyXKPWKHINVLPRAF-UHFFFAOYSA-N
XLogP1.53
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.53
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

5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614258
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614543
5,6-dichloro-N-(4-ethylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 115662752
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
5-[methyl(pentan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614174
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084568

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide (CID 114614743) is 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide is CCSCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is XKPWKHINVLPRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S3/c1-3-19-7-6-9(2)15-20(16,17)10-4-5-11(12(13)18)14-8-10/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,13,18).
What are the key properties of 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 333.50 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).