2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide

C22H23FN2OS — CID 1319331

IUPAC2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccccc2)C1
InChIInChI=1S/C22H23FN2OS/c1-22(2)12-18(24-14-15-6-4-3-5-7-15)20(19(26)13-22)21(27)25-17-10-8-16(23)9-11-17/h3-11,24H,12-14H2,1-2H3,(H,25,27)
InChIKeyYHKFQAWTXCYQCR-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.00
Rot. Bonds5

About 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide

2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide (PubChem CID 1319331) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
PubChem CID1319331
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccccc2)C1
InChIInChI=1S/C22H23FN2OS/c1-22(2)12-18(24-14-15-6-4-3-5-7-15)20(19(26)13-22)21(27)25-17-10-8-16(23)9-11-17/h3-11,24H,12-14H2,1-2H3,(H,25,27)
InChIKeyYHKFQAWTXCYQCR-UHFFFAOYSA-N
XLogP5.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990
N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide
CID 1263503
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613208
N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide
CID 7241045
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
CID 118613437
[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate
CID 10904349
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 146204269
2-anilino-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317882
2-[4-[(4-fluorophenyl)methylamino]phenyl]-N-phenylacetamide
CID 42852473

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide?
The IUPAC name of 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide (CID 1319331) is 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide.
What is the SMILES notation for 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide?
The canonical SMILES for 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccccc2)C1.
What is the InChIKey of 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide?
The InChIKey is YHKFQAWTXCYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-22(2)12-18(24-14-15-6-4-3-5-7-15)20(19(26)13-22)21(27)25-17-10-8-16(23)9-11-17/h3-11,24H,12-14H2,1-2H3,(H,25,27).
What are the key properties of 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide?
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide has a molecular weight of 382.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide is sourced from PubChem (CID 1319331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).