3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid

C16H17NO4S — CID 137119522

IUPAC3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1C(O)=C(C(=S)Nc2ccccc2)C(=O)CC1(C)C(=O)O
InChIInChI=1S/C16H17NO4S/c1-9-13(19)12(11(18)8-16(9,2)15(20)21)14(22)17-10-6-4-3-5-7-10/h3-7,9,19H,8H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVCBMGYMAQSNKAE-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.94
Rot. Bonds3

About 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid

3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 137119522) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID137119522
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1C(O)=C(C(=S)Nc2ccccc2)C(=O)CC1(C)C(=O)O
InChIInChI=1S/C16H17NO4S/c1-9-13(19)12(11(18)8-16(9,2)15(20)21)14(22)17-10-6-4-3-5-7-10/h3-7,9,19H,8H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyVCBMGYMAQSNKAE-UHFFFAOYSA-N
XLogP2.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119518
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 137087486
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
CID 162686940
1-methyl-2-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82762976
5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
CID 67719434
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 101246835

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid (CID 137119522) is 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid is CC1C(O)=C(C(=S)Nc2ccccc2)C(=O)CC1(C)C(=O)O.
What is the InChIKey of 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VCBMGYMAQSNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-9-13(19)12(11(18)8-16(9,2)15(20)21)14(22)17-10-6-4-3-5-7-10/h3-7,9,19H,8H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137119522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).