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

C14H19N3O2S — CID 63339627

IUPAC2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C14H19N3O2S/c1-10(13(15)20)16-6-8-17(9-7-16)14(19)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3,(H2,15,20)
InChIKeyWGQJQKXBOYOIEU-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.82
Rot. Bonds3

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

2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 63339627) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
PubChem CID63339627
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C14H19N3O2S/c1-10(13(15)20)16-6-8-17(9-7-16)14(19)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3,(H2,15,20)
InChIKeyWGQJQKXBOYOIEU-UHFFFAOYSA-N
XLogP0.82
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
CID 63340423

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide (CID 63339627) is 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is WGQJQKXBOYOIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(13(15)20)16-6-8-17(9-7-16)14(19)11-4-2-3-5-12(11)18/h2-5,10,18H,6-9H2,1H3,(H2,15,20).
What are the key properties of 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 293.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63339627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).