S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate

C16H23N3O2S — CID 22905495

IUPACS-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)NC(=O)N1CCNCC1
InChIInChI=1S/C16H23N3O2S/c1-13(20)22-12-15(11-14-5-3-2-4-6-14)18-16(21)19-9-7-17-8-10-19/h2-6,15,17H,7-12H2,1H3,(H,18,21)
InChIKeyLWQSOWLDMIZNPJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.49
Rot. Bonds5

About S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate

S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate (PubChem CID 22905495) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate
PubChem CID22905495
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameS-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)NC(=O)N1CCNCC1
InChIInChI=1S/C16H23N3O2S/c1-13(20)22-12-15(11-14-5-3-2-4-6-14)18-16(21)19-9-7-17-8-10-19/h2-6,15,17H,7-12H2,1H3,(H,18,21)
InChIKeyLWQSOWLDMIZNPJ-UHFFFAOYSA-N
XLogP1.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylbutyl)piperazine-1-carboxamide
CID 131936268
N-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 113224124
N-(1-phenyl-3-sulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 22905459
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
CID 102420042
N-(1-phenylethyl)piperazine-1-carboxamide
CID 22011928
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpiperidine-1-carboxamide
CID 107860839
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027125
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid
CID 69080253
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688

Frequently Asked Questions

What is the IUPAC name of S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate?
The IUPAC name of S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate (CID 22905495) is S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate.
What is the SMILES notation for S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate?
The canonical SMILES for S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate is CC(=O)SCC(Cc1ccccc1)NC(=O)N1CCNCC1.
What is the InChIKey of S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate?
The InChIKey is LWQSOWLDMIZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(20)22-12-15(11-14-5-3-2-4-6-14)18-16(21)19-9-7-17-8-10-19/h2-6,15,17H,7-12H2,1H3,(H,18,21).
What are the key properties of S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate?
S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate has a molecular weight of 321.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-phenyl-2-(piperazine-1-carbonylamino)propyl] ethanethioate is sourced from PubChem (CID 22905495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).