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

C21H28FN3O2S — CID 1263503

IUPACN-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1
InChIInChI=1S/C21H28FN3O2S/c1-21(2)13-17(23-7-8-25-9-11-27-12-10-25)19(18(26)14-21)20(28)24-16-5-3-15(22)4-6-16/h3-6,23H,7-14H2,1-2H3,(H,24,28)
InChIKeySAZFNWTXRWNORV-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.13
Rot. Bonds6

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

N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide (PubChem CID 1263503) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide
PubChem CID1263503
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC NameN-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1
InChIInChI=1S/C21H28FN3O2S/c1-21(2)13-17(23-7-8-25-9-11-27-12-10-25)19(18(26)14-21)20(28)24-16-5-3-15(22)4-6-16/h3-6,23H,7-14H2,1-2H3,(H,24,28)
InChIKeySAZFNWTXRWNORV-UHFFFAOYSA-N
XLogP3.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide (CID 1263503) is N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1.
What is the InChIKey of N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide?
The InChIKey is SAZFNWTXRWNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-21(2)13-17(23-7-8-25-9-11-27-12-10-25)19(18(26)14-21)20(28)24-16-5-3-15(22)4-6-16/h3-6,23H,7-14H2,1-2H3,(H,24,28).
What are the key properties of N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide?
N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide has a molecular weight of 405.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide is sourced from PubChem (CID 1263503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).