2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide

C15H23N3S — CID 63342094

IUPAC2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-13(15(16)19)18-11-9-17(10-12-18)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,16,19)
InChIKeyVGNPSKUPKSGPAH-UHFFFAOYSA-N
MW277.44 g/mol
LogP1.52
Rot. Bonds5

About 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide

2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide (PubChem CID 63342094) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
PubChem CID63342094
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-13(15(16)19)18-11-9-17(10-12-18)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,16,19)
InChIKeyVGNPSKUPKSGPAH-UHFFFAOYSA-N
XLogP1.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342490
2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide
CID 114527913
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
(2R)-N-(2-fluorophenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30724639
(2S)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]propanamide
CID 94797572
2-(4-nonylpiperazin-1-yl)propanethioamide
CID 63341790
(2S)-N-(4-methoxyphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30738398
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide (CID 63342094) is 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide?
The InChIKey is VGNPSKUPKSGPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-13(15(16)19)18-11-9-17(10-12-18)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,16,19).
What are the key properties of 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide?
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide has a molecular weight of 277.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).