N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide

C23H25FN2OS — CID 7241045

IUPACN-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C23H25FN2OS/c1-23(2)14-19(25-13-12-16-6-4-3-5-7-16)21(20(27)15-23)22(28)26-18-10-8-17(24)9-11-18/h3-11,21H,12-15H2,1-2H3,(H,26,28)/b25-19+
InChIKeyDNPXQJVODIYJOY-NCELDCMTSA-N
MW396.53 g/mol
LogP5.25
Rot. Bonds5

About N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide

N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide (PubChem CID 7241045) has the molecular formula C23H25FN2OS and a molecular weight of 396.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide
PubChem CID7241045
Molecular FormulaC23H25FN2OS
Molecular Weight396.53 g/mol
Exact Mass396.17
IUPAC NameN-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C23H25FN2OS/c1-23(2)14-19(25-13-12-16-6-4-3-5-7-16)21(20(27)15-23)22(28)26-18-10-8-17(24)9-11-18/h3-11,21H,12-15H2,1-2H3,(H,26,28)/b25-19+
InChIKeyDNPXQJVODIYJOY-NCELDCMTSA-N
XLogP5.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide (CID 7241045) is N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide?
The InChIKey is DNPXQJVODIYJOY-NCELDCMTSA-N. The full InChI is InChI=1S/C23H25FN2OS/c1-23(2)14-19(25-13-12-16-6-4-3-5-7-16)21(20(27)15-23)22(28)26-18-10-8-17(24)9-11-18/h3-11,21H,12-15H2,1-2H3,(H,26,28)/b25-19+.
What are the key properties of N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide?
N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide has a molecular weight of 396.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 7241045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).