1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide

C13H20N2OS — CID 107073462

IUPAC1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCCC(CC)Cn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H20N2OS/c1-4-10(5-2)8-15-9(3)6-7-11(12(14)17)13(15)16/h6-7,10H,4-5,8H2,1-3H3,(H2,14,17)
InChIKeyHHNVZMKMAPCLCH-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide

1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073462) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
PubChem CID107073462
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCCC(CC)Cn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H20N2OS/c1-4-10(5-2)8-15-9(3)6-7-11(12(14)17)13(15)16/h6-7,10H,4-5,8H2,1-3H3,(H2,14,17)
InChIKeyHHNVZMKMAPCLCH-UHFFFAOYSA-N
XLogP2.23
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-2-methylpropyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073396
1-decyl-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073368
6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide
CID 107073273
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 107073295
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N,N-dimethylacetamide
CID 107073408
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N-ethyl-N-methylacetamide
CID 107073308
1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073299
3-acetyl-1-(2-aminobutyl)-6-methylpyridin-2-one
CID 82144130
butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate
CID 107073384
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419
6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
CID 107073266
6-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073250

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide (CID 107073462) is 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide is CCC(CC)Cn1c(C)ccc(C(N)=S)c1=O.
What is the InChIKey of 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide?
The InChIKey is HHNVZMKMAPCLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-10(5-2)8-15-9(3)6-7-11(12(14)17)13(15)16/h6-7,10H,4-5,8H2,1-3H3,(H2,14,17).
What are the key properties of 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide?
1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).