N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide

C22H29FN4O2S — CID 135403662

IUPACN-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1
InChIInChI=1S/C22H29FN4O2S/c1-22(2)13-19(28)18(20(29)14-22)15-24-7-8-26-9-11-27(12-10-26)21(30)25-17-5-3-16(23)4-6-17/h3-6,15,28H,7-14H2,1-2H3,(H,25,30)/b24-15+
InChIKeyMSIANYAPWFZFPD-BUVRLJJBSA-N
MW432.57 g/mol
LogP3.41
Rot. Bonds5

About N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide (PubChem CID 135403662) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
PubChem CID135403662
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC NameN-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1
InChIInChI=1S/C22H29FN4O2S/c1-22(2)13-19(28)18(20(29)14-22)15-24-7-8-26-9-11-27(12-10-26)21(30)25-17-5-3-16(23)4-6-17/h3-6,15,28H,7-14H2,1-2H3,(H,25,30)/b24-15+
InChIKeyMSIANYAPWFZFPD-BUVRLJJBSA-N
XLogP3.41
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
CID 135619807
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
CID 146459612
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 136778228
N-(4-fluorophenyl)-4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxocyclohexene-1-carbothioamide
CID 1263503
4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 6997137
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide (CID 135403662) is N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide is CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1.
What is the InChIKey of N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide?
The InChIKey is MSIANYAPWFZFPD-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-22(2)13-19(28)18(20(29)14-22)15-24-7-8-26-9-11-27(12-10-26)21(30)25-17-5-3-16(23)4-6-17/h3-6,15,28H,7-14H2,1-2H3,(H,25,30)/b24-15+.
What are the key properties of N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide has a molecular weight of 432.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 135403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).