3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide

C16H23N3OS — CID 62877558

IUPAC3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
SMILESCCCN1CCN(C(=O)C(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-8-18-9-11-19(12-10-18)16(20)14(15(17)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,21)
InChIKeyWUAGGKDUHKXERN-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.61
Rot. Bonds5

About 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide

3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide (PubChem CID 62877558) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
PubChem CID62877558
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
SMILESCCCN1CCN(C(=O)C(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-8-18-9-11-19(12-10-18)16(20)14(15(17)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,21)
InChIKeyWUAGGKDUHKXERN-UHFFFAOYSA-N
XLogP1.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.61
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 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide?
The IUPAC name of 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide (CID 62877558) is 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide is CCCN1CCN(C(=O)C(C(N)=S)c2ccccc2)CC1.
What is the InChIKey of 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide?
The InChIKey is WUAGGKDUHKXERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-8-18-9-11-19(12-10-18)16(20)14(15(17)21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,21).
What are the key properties of 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide?
3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide has a molecular weight of 305.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 62877558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).