2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide

C14H15NO3S — CID 137087486

IUPAC2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESO=C1CC(CO)CC(O)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C14H15NO3S/c16-8-9-6-11(17)13(12(18)7-9)14(19)15-10-4-2-1-3-5-10/h1-5,9,16-17H,6-8H2,(H,15,19)
InChIKeyMYWQLFAPPXNAFL-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.21
Rot. Bonds3

About 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide

2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide (PubChem CID 137087486) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
PubChem CID137087486
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
SMILESO=C1CC(CO)CC(O)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C14H15NO3S/c16-8-9-6-11(17)13(12(18)7-9)14(19)15-10-4-2-1-3-5-10/h1-5,9,16-17H,6-8H2,(H,15,19)
InChIKeyMYWQLFAPPXNAFL-UHFFFAOYSA-N
XLogP2.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119518
3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119522
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide
CID 154674453
tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
CID 162686940
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607189
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
CID 3897079
methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate
CID 134575258
2-cyclopropyl-N-phenylacetamide
CID 60753326

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The IUPAC name of 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide (CID 137087486) is 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide.
What is the SMILES notation for 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The canonical SMILES for 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide is O=C1CC(CO)CC(O)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide?
The InChIKey is MYWQLFAPPXNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-8-9-6-11(17)13(12(18)7-9)14(19)15-10-4-2-1-3-5-10/h1-5,9,16-17H,6-8H2,(H,15,19).
What are the key properties of 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide?
2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide has a molecular weight of 277.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide is sourced from PubChem (CID 137087486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).