2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide

C19H17NO2S — CID 136992993

IUPAC2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
SMILESO=C1CC(c2ccccc2)CC(O)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H17NO2S/c21-16-11-14(13-7-3-1-4-8-13)12-17(22)18(16)19(23)20-15-9-5-2-6-10-15/h1-10,14,21H,11-12H2,(H,20,23)
InChIKeyNOIPATVSMZRSOK-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.38
Rot. Bonds3

About 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide

2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide (PubChem CID 136992993) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
PubChem CID136992993
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
SMILESO=C1CC(c2ccccc2)CC(O)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C19H17NO2S/c21-16-11-14(13-7-3-1-4-8-13)12-17(22)18(16)19(23)20-15-9-5-2-6-10-15/h1-10,14,21H,11-12H2,(H,20,23)
InChIKeyNOIPATVSMZRSOK-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide?
The IUPAC name of 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide (CID 136992993) is 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide.
What is the SMILES notation for 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide?
The canonical SMILES for 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide is O=C1CC(c2ccccc2)CC(O)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide?
The InChIKey is NOIPATVSMZRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c21-16-11-14(13-7-3-1-4-8-13)12-17(22)18(16)19(23)20-15-9-5-2-6-10-15/h1-10,14,21H,11-12H2,(H,20,23).
What are the key properties of 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide?
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide has a molecular weight of 323.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide is sourced from PubChem (CID 136992993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).