4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

C23H32N4O2S — CID 135464606

IUPAC4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESC/C(=N\CCN1CCN(C(=S)Nc2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H32N4O2S/c1-17(21-19(28)15-23(2,3)16-20(21)29)24-9-10-26-11-13-27(14-12-26)22(30)25-18-7-5-4-6-8-18/h4-8,28H,9-16H2,1-3H3,(H,25,30)/b24-17+
InChIKeyIMIKKRDTDAKLPU-JJIBRWJFSA-N
MW428.60 g/mol
LogP3.66
Rot. Bonds5

About 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 135464606) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID135464606
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESC/C(=N\CCN1CCN(C(=S)Nc2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H32N4O2S/c1-17(21-19(28)15-23(2,3)16-20(21)29)24-9-10-26-11-13-27(14-12-26)22(30)25-18-7-5-4-6-8-18/h4-8,28H,9-16H2,1-3H3,(H,25,30)/b24-17+
InChIKeyIMIKKRDTDAKLPU-JJIBRWJFSA-N
XLogP3.66
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (CID 135464606) is 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is C/C(=N\CCN1CCN(C(=S)Nc2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IMIKKRDTDAKLPU-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-17(21-19(28)15-23(2,3)16-20(21)29)24-9-10-26-11-13-27(14-12-26)22(30)25-18-7-5-4-6-8-18/h4-8,28H,9-16H2,1-3H3,(H,25,30)/b24-17+.
What are the key properties of 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 428.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 135464606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).