4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

C26H30N4O2S — CID 135412863

IUPAC4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C26H30N4O2S/c31-24-17-21(20-7-3-1-4-8-20)18-25(32)23(24)19-27-11-12-29-13-15-30(16-14-29)26(33)28-22-9-5-2-6-10-22/h1-10,19,21,31H,11-18H2,(H,28,33)/b27-19+
InChIKeyCSENPWHAYXNIOS-ZXVVBBHZSA-N
MW462.62 g/mol
LogP4.03
Rot. Bonds6

About 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 135412863) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID135412863
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C26H30N4O2S/c31-24-17-21(20-7-3-1-4-8-20)18-25(32)23(24)19-27-11-12-29-13-15-30(16-14-29)26(33)28-22-9-5-2-6-10-22/h1-10,19,21,31H,11-18H2,(H,28,33)/b27-19+
InChIKeyCSENPWHAYXNIOS-ZXVVBBHZSA-N
XLogP4.03
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.03
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
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 6997137
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135403662
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (CID 135412863) is 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is CSENPWHAYXNIOS-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H30N4O2S/c31-24-17-21(20-7-3-1-4-8-20)18-25(32)23(24)19-27-11-12-29-13-15-30(16-14-29)26(33)28-22-9-5-2-6-10-22/h1-10,19,21,31H,11-18H2,(H,28,33)/b27-19+.
What are the key properties of 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 462.62 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 135412863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).