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

C14H18ClN3OS — CID 63340028

IUPAC2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3OS/c1-10(13(16)20)17-6-8-18(9-7-17)14(19)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H2,16,20)
InChIKeyUKTFITFZSTVPQA-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.77
Rot. Bonds3

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

2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 63340028) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
PubChem CID63340028
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3OS/c1-10(13(16)20)17-6-8-18(9-7-17)14(19)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H2,16,20)
InChIKeyUKTFITFZSTVPQA-UHFFFAOYSA-N
XLogP1.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.77
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-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
(2R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9357311
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
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide (CID 63340028) is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is UKTFITFZSTVPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-10(13(16)20)17-6-8-18(9-7-17)14(19)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H2,16,20).
What are the key properties of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 311.84 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).