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

C18H27N3OS — CID 122188706

IUPACN-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N3OS/c1-2-3-10-19-18(23)21-14-12-20(13-15-21)11-9-17(22)16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,23)
InChIKeyUFWIVSZJENXNHT-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.55
Rot. Bonds7

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

N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide (PubChem CID 122188706) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
PubChem CID122188706
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N3OS/c1-2-3-10-19-18(23)21-14-12-20(13-15-21)11-9-17(22)16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,23)
InChIKeyUFWIVSZJENXNHT-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide (CID 122188706) is N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide is CCCCNC(=S)N1CCN(CCC(=O)c2ccccc2)CC1.
What is the InChIKey of N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
The InChIKey is UFWIVSZJENXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-2-3-10-19-18(23)21-14-12-20(13-15-21)11-9-17(22)16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3,(H,19,23).
What are the key properties of N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide?
N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide has a molecular weight of 333.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3-oxo-3-phenylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 122188706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).