4-benzoylpiperazine-1-carbothialdehyde

C12H14N2OS — CID 145488084

IUPAC4-benzoylpiperazine-1-carbothialdehyde
SMILESO=C(c1ccccc1)N1CCN(C=S)CC1
InChIInChI=1S/C12H14N2OS/c15-12(11-4-2-1-3-5-11)14-8-6-13(10-16)7-9-14/h1-5,10H,6-9H2
InChIKeyQWQXPSJORDPYQG-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.40
Rot. Bonds2

About 4-benzoylpiperazine-1-carbothialdehyde

4-benzoylpiperazine-1-carbothialdehyde (PubChem CID 145488084) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-benzoylpiperazine-1-carbothialdehyde.

Molecular Properties

Compound Name4-benzoylpiperazine-1-carbothialdehyde
PubChem CID145488084
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-benzoylpiperazine-1-carbothialdehyde
SMILESO=C(c1ccccc1)N1CCN(C=S)CC1
InChIInChI=1S/C12H14N2OS/c15-12(11-4-2-1-3-5-11)14-8-6-13(10-16)7-9-14/h1-5,10H,6-9H2
InChIKeyQWQXPSJORDPYQG-UHFFFAOYSA-N
XLogP1.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.40
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-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193

Frequently Asked Questions

What is the IUPAC name of 4-benzoylpiperazine-1-carbothialdehyde?
The IUPAC name of 4-benzoylpiperazine-1-carbothialdehyde (CID 145488084) is 4-benzoylpiperazine-1-carbothialdehyde.
What is the SMILES notation for 4-benzoylpiperazine-1-carbothialdehyde?
The canonical SMILES for 4-benzoylpiperazine-1-carbothialdehyde is O=C(c1ccccc1)N1CCN(C=S)CC1.
What is the InChIKey of 4-benzoylpiperazine-1-carbothialdehyde?
The InChIKey is QWQXPSJORDPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-12(11-4-2-1-3-5-11)14-8-6-13(10-16)7-9-14/h1-5,10H,6-9H2.
What are the key properties of 4-benzoylpiperazine-1-carbothialdehyde?
4-benzoylpiperazine-1-carbothialdehyde has a molecular weight of 234.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylpiperazine-1-carbothialdehyde is sourced from PubChem (CID 145488084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).