4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide

C19H29N3S — CID 1247374

IUPAC4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H29N3S/c23-19(20-12-11-17-7-3-1-4-8-17)22-15-13-21(14-16-22)18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)
InChIKeyBMWAMIWHGALSRH-UHFFFAOYSA-N
MW331.53 g/mol
LogP3.05
Rot. Bonds4

About 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide

4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 1247374) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID1247374
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H29N3S/c23-19(20-12-11-17-7-3-1-4-8-17)22-15-13-21(14-16-22)18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)
InChIKeyBMWAMIWHGALSRH-UHFFFAOYSA-N
XLogP3.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2788079
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CID 799650
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CID 2725891
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CID 24747031
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CID 44414856
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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 1247374) is 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide is S=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is BMWAMIWHGALSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S/c23-19(20-12-11-17-7-3-1-4-8-17)22-15-13-21(14-16-22)18-9-5-2-6-10-18/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23).
What are the key properties of 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 331.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1247374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).