N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide

C20H29N3OS — CID 122188708

IUPACN-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
SMILESO=C(CCN1CCN(C(=S)NC2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C20H29N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,21,25)
InChIKeyISYPTDIMBPOHHJ-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.08
Rot. Bonds5

About N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide

N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide (PubChem CID 122188708) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
PubChem CID122188708
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
SMILESO=C(CCN1CCN(C(=S)NC2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C20H29N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,21,25)
InChIKeyISYPTDIMBPOHHJ-UHFFFAOYSA-N
XLogP3.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide (CID 122188708) is N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide is O=C(CCN1CCN(C(=S)NC2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The InChIKey is ISYPTDIMBPOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c24-19(17-7-3-1-4-8-17)11-12-22-13-15-23(16-14-22)20(25)21-18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,21,25).
What are the key properties of N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide has a molecular weight of 359.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 122188708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).