6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide

C19H19N3OS — CID 118607189

IUPAC6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESO=C1CCCC(NCc2ccncc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H19N3OS/c23-17-8-4-7-16(21-13-14-9-11-20-12-10-14)18(17)19(24)22-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,13H2,(H,22,24)
InChIKeyJHDFODFQBBCNBF-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.62
Rot. Bonds5

About 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide

6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide (PubChem CID 118607189) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide.

Molecular Properties

Compound Name6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
PubChem CID118607189
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESO=C1CCCC(NCc2ccncc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H19N3OS/c23-17-8-4-7-16(21-13-14-9-11-20-12-10-14)18(17)19(24)22-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,13H2,(H,22,24)
InChIKeyJHDFODFQBBCNBF-UHFFFAOYSA-N
XLogP3.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613201
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
CID 134582046
4-(1-anilinoethenyl)-1-benzyl-5-(pyridin-4-ylmethylamino)-2,6-dihydropyridin-3-one
CID 154977436
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
CID 129246328
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
CID 118613437
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
2-phenyl-N-[4-(pyridin-4-ylmethylamino)phenyl]acetamide
CID 112983139
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The IUPAC name of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide (CID 118607189) is 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide.
What is the SMILES notation for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The canonical SMILES for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide is O=C1CCCC(NCc2ccncc2)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The InChIKey is JHDFODFQBBCNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c23-17-8-4-7-16(21-13-14-9-11-20-12-10-14)18(17)19(24)22-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,13H2,(H,22,24).
What are the key properties of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide has a molecular weight of 337.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide is sourced from PubChem (CID 118607189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).