5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide

C12H19N3O3S2 — CID 114614543

IUPAC5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCOCC(NS(=O)(=O)c1ccc(C(N)=S)nc1)C(C)C
InChIInChI=1S/C12H19N3O3S2/c1-8(2)11(7-18-3)15-20(16,17)9-4-5-10(12(13)19)14-6-9/h4-6,8,11,15H,7H2,1-3H3,(H2,13,19)
InChIKeyVIADGLMVVFRZMP-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.67
Rot. Bonds7

About 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide

5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614543) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614543
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCOCC(NS(=O)(=O)c1ccc(C(N)=S)nc1)C(C)C
InChIInChI=1S/C12H19N3O3S2/c1-8(2)11(7-18-3)15-20(16,17)9-4-5-10(12(13)19)14-6-9/h4-6,8,11,15H,7H2,1-3H3,(H2,13,19)
InChIKeyVIADGLMVVFRZMP-UHFFFAOYSA-N
XLogP0.67
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.67
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-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614258
4-(2-aminoethoxy)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068700
5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614743
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106068777
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047904
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614449
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 65048630

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide (CID 114614543) is 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide is COCC(NS(=O)(=O)c1ccc(C(N)=S)nc1)C(C)C.
What is the InChIKey of 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is VIADGLMVVFRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-8(2)11(7-18-3)15-20(16,17)9-4-5-10(12(13)19)14-6-9/h4-6,8,11,15H,7H2,1-3H3,(H2,13,19).
What are the key properties of 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide?
5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 317.44 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).