[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C21H22ClN3O2S2 — CID 3814766

IUPAC[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O2S2/c1-24-9-11-25(12-10-24)21(28)29-14-19(26)23-18-8-7-16(22)13-17(18)20(27)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyFFIIZXTWAHLAAR-UHFFFAOYSA-N
MW448.01 g/mol
LogP3.78
Rot. Bonds5

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 3814766) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID3814766
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O2S2/c1-24-9-11-25(12-10-24)21(28)29-14-19(26)23-18-8-7-16(22)13-17(18)20(27)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyFFIIZXTWAHLAAR-UHFFFAOYSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide
CID 447193
Avizafone
CID 71968
Acetamide, 2-(acetylamino)-N-(2-benzoyl-4-chlorophenyl)-
CID 200017
Lorzafone
CID 54760
N-(2-Benzoyl-4-chlorophenyl)-N-methylglycinamide
CID 12746775
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376605
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376606
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-methyl-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376656
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-acetylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376659
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376780
6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl diethylcarbamodithioate
CID 1616439
4-Morpholineacetamide, N-(2-benzoyl-4-chlorophenyl)-
CID 173684

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 3814766) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1.
What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is FFIIZXTWAHLAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-24-9-11-25(12-10-24)21(28)29-14-19(26)23-18-8-7-16(22)13-17(18)20(27)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,23,26).
What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 448.01 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 3814766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).