3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid

C15H15NO4S — CID 137119518

IUPAC3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)C(C(=S)Nc2ccccc2)=C(O)C1
InChIInChI=1S/C15H15NO4S/c1-15(14(19)20)7-10(17)12(11(18)8-15)13(21)16-9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyNISMGYMBFFETPQ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.69
Rot. Bonds3

About 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid

3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 137119518) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID137119518
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)C(C(=S)Nc2ccccc2)=C(O)C1
InChIInChI=1S/C15H15NO4S/c1-15(14(19)20)7-10(17)12(11(18)8-15)13(21)16-9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyNISMGYMBFFETPQ-UHFFFAOYSA-N
XLogP2.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.69
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

3-hydroxy-1,2-dimethyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119522
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 137087486
trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 101246835
4-methyl-N-phenyldithiolane-4-carboxamide
CID 45111447
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
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
2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
CID 4517186

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid (CID 137119518) is 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC(=O)C(C(=S)Nc2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NISMGYMBFFETPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-15(14(19)20)7-10(17)12(11(18)8-15)13(21)16-9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid?
3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137119518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).