4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide

C19H22ClN3S — CID 1213440

IUPAC4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22ClN3S/c1-15-17(20)8-5-9-18(15)21-19(24)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyMBCIKLANSDAENL-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.16
Rot. Bonds3

About 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide

4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 1213440) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide
PubChem CID1213440
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22ClN3S/c1-15-17(20)8-5-9-18(15)21-19(24)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyMBCIKLANSDAENL-UHFFFAOYSA-N
XLogP4.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide (CID 1213440) is 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is MBCIKLANSDAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-15-17(20)8-5-9-18(15)21-19(24)23-12-10-22(11-13-23)14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H,21,24).
What are the key properties of 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 359.93 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-chloro-2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1213440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).