1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone

C13H15ClN2OS — CID 2918695

IUPAC1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2OS/c1-10(17)15-6-8-16(9-7-15)13(18)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3
InChIKeyCTOKXJDBAAEPPG-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.18
Rot. Bonds1

About 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone

1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone (PubChem CID 2918695) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone
PubChem CID2918695
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2OS/c1-10(17)15-6-8-16(9-7-15)13(18)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3
InChIKeyCTOKXJDBAAEPPG-UHFFFAOYSA-N
XLogP2.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
CID 134092779
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone (CID 2918695) is 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=S)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone?
The InChIKey is CTOKXJDBAAEPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10(17)15-6-8-16(9-7-15)13(18)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3.
What are the key properties of 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone?
1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone has a molecular weight of 282.80 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2918695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).