1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one

C12H14N2O2S — CID 107030966

IUPAC1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(S)cc2)CC1=O
InChIInChI=1S/C12H14N2O2S/c1-13-6-7-14(8-11(13)15)12(16)9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3
InChIKeyNNFOZCYHODKYJB-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.89
Rot. Bonds1

About 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one

1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one (PubChem CID 107030966) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
PubChem CID107030966
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(S)cc2)CC1=O
InChIInChI=1S/C12H14N2O2S/c1-13-6-7-14(8-11(13)15)12(16)9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3
InChIKeyNNFOZCYHODKYJB-UHFFFAOYSA-N
XLogP0.89
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)benzoyl]-1-methylpiperazin-2-one
CID 110741167
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
4-(4-amino-3-methoxybenzoyl)-1-methylpiperazin-2-one
CID 104782996
1-methyl-5-(4-methyl-3-oxopiperazine-1-carbonyl)indole-2-carboxylic acid
CID 175931869
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
4-[4-(ethylamino)benzoyl]-1-methyl-1,4-diazepan-2-one
CID 102892418
1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one
CID 102892326

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one?
The IUPAC name of 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one (CID 107030966) is 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one.
What is the SMILES notation for 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one?
The canonical SMILES for 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one is CN1CCN(C(=O)c2ccc(S)cc2)CC1=O.
What is the InChIKey of 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one?
The InChIKey is NNFOZCYHODKYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-13-6-7-14(8-11(13)15)12(16)9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3.
What are the key properties of 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one?
1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one has a molecular weight of 250.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-sulfanylbenzoyl)piperazin-2-one is sourced from PubChem (CID 107030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).