2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide

C15H20ClN3OS — CID 106861304

IUPAC2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1ccc(C(=O)N2CCN(C(C)C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3OS/c1-10-3-4-12(13(16)9-10)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21)
InChIKeyBHEQIYGCPIDVSW-UHFFFAOYSA-N
MW325.87 g/mol
LogP2.08
Rot. Bonds3

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

2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 106861304) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
PubChem CID106861304
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1ccc(C(=O)N2CCN(C(C)C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3OS/c1-10-3-4-12(13(16)9-10)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21)
InChIKeyBHEQIYGCPIDVSW-UHFFFAOYSA-N
XLogP2.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.08
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-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244
1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 106861314
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide (CID 106861304) is 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide is Cc1ccc(C(=O)N2CCN(C(C)C(N)=S)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is BHEQIYGCPIDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-10-3-4-12(13(16)9-10)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21).
What are the key properties of 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 325.87 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 106861304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).