2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide

C13H16ClN3OS — CID 822765

IUPAC2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,18,19)
InChIKeyBZWVBXXQBCZXJT-UHFFFAOYSA-N
MW297.81 g/mol
LogP1.60
Rot. Bonds1

About 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide

2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide (PubChem CID 822765) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide
PubChem CID822765
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,18,19)
InChIKeyBZWVBXXQBCZXJT-UHFFFAOYSA-N
XLogP1.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Chloro-benzoyl)-piperazine
CID 2060585
2,4-dichloro-N-(pyrrolidine-1-carbothioyl)benzamide
CID 694365
4-chloro-N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]benzamide
CID 2908676
N-(azepane-1-carbothioyl)-2-chlorobenzamide
CID 732342
N'-(4-chlorobenzoyl)-N-cyclohexyl-N-methylthiourea
CID 1226749
N-[(4-cyclohexyl-1-piperazinyl)carbonothioyl]benzamide
CID 2222168
N-(4-chlorobenzoyl)-3-methylpiperidine-1-carboxamide
CID 3485450
N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 805897
4-methyl-N-[(4-methyl-1-piperazinyl)carbothioyl]benzamide
CID 1788993
4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
CID 797459
2-chloro-N-(morpholine-4-carbothioyl)benzamide
CID 882896
4-chloro-N-[(cyclohexylamino)carbonothioyl]benzamide
CID 920445

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide (CID 822765) is 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide is CN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The InChIKey is BZWVBXXQBCZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,18,19).
What are the key properties of 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide?
2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide has a molecular weight of 297.81 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 822765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).