butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate

C13H18N2O3S — CID 107073384

IUPACbutyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate
SMILESCCCCOC(=O)Cn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H18N2O3S/c1-3-4-7-18-11(16)8-15-9(2)5-6-10(12(14)19)13(15)17/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyGWWLQJQRJRDEFL-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.13
Rot. Bonds6

About butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate

butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate (PubChem CID 107073384) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate
PubChem CID107073384
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namebutyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate
SMILESCCCCOC(=O)Cn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H18N2O3S/c1-3-4-7-18-11(16)8-15-9(2)5-6-10(12(14)19)13(15)17/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyGWWLQJQRJRDEFL-UHFFFAOYSA-N
XLogP1.13
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethyl-N-methylacetamide
CID 107073308
1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073334
6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
CID 107073266
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
1-(3-hydroxy-2-methylpropyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073396
3-acetyl-6-methyl-1-nonylpyridin-2-one
CID 82064801
1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073299
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate?
The IUPAC name of butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate (CID 107073384) is butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate is CCCCOC(=O)Cn1c(C)ccc(C(N)=S)c1=O.
What is the InChIKey of butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate?
The InChIKey is GWWLQJQRJRDEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-4-7-18-11(16)8-15-9(2)5-6-10(12(14)19)13(15)17/h5-6H,3-4,7-8H2,1-2H3,(H2,14,19).
What are the key properties of butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate?
butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate has a molecular weight of 282.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 107073384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).