3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide

C14H14N2OS — CID 114482094

IUPAC3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Cn1ccc(=O)cc1
InChIInChI=1S/C14H14N2OS/c1-10-8-11(14(15)18)2-3-12(10)9-16-6-4-13(17)5-7-16/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyNGEAMOHBXJUHMV-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide

3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide (PubChem CID 114482094) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
PubChem CID114482094
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Cn1ccc(=O)cc1
InChIInChI=1S/C14H14N2OS/c1-10-8-11(14(15)18)2-3-12(10)9-16-6-4-13(17)5-7-16/h2-8H,9H2,1H3,(H2,15,18)
InChIKeyNGEAMOHBXJUHMV-UHFFFAOYSA-N
XLogP1.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.84
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

4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
3-fluoro-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 116622136
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114482082
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide (CID 114482094) is 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1Cn1ccc(=O)cc1.
What is the InChIKey of 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The InChIKey is NGEAMOHBXJUHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-8-11(14(15)18)2-3-12(10)9-16-6-4-13(17)5-7-16/h2-8H,9H2,1H3,(H2,15,18).
What are the key properties of 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide has a molecular weight of 258.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 114482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).