6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide

C17H20N2OS — CID 107073266

IUPAC6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1CCCCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13-10-11-15(16(18)21)17(20)19(13)12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,18,21)
InChIKeySPKHYFVANOHYLJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.81
Rot. Bonds6

About 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide

6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide (PubChem CID 107073266) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
PubChem CID107073266
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(=O)n1CCCCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13-10-11-15(16(18)21)17(20)19(13)12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,18,21)
InChIKeySPKHYFVANOHYLJ-UHFFFAOYSA-N
XLogP2.81
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 107073295
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073345
1-(2-ethylbutyl)-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073462
2-(3-carbamothioyl-6-methyl-2-oxo-1-pyridinyl)-N-ethyl-N-methylacetamide
CID 107073308
6-methyl-1-[(5-methyl-3-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073495
3-acetyl-6-methyl-1-nonylpyridin-2-one
CID 82064801
5-(2-chlorophenyl)-2-methyl-1-(3-phenylpropyl)pyrrole-3-carboxamide
CID 3284921
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419
5-(2,5-dimethoxyphenyl)-2-methyl-1-(4-phenylbutyl)pyrrole-3-carboxamide
CID 3825507
2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid
CID 161230600
2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
CID 54368599
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 114333958

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide (CID 107073266) is 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(=O)n1CCCCc1ccccc1.
What is the InChIKey of 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide?
The InChIKey is SPKHYFVANOHYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-10-11-15(16(18)21)17(20)19(13)12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,18,21).
What are the key properties of 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide?
6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-1-(4-phenylbutyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107073266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).