4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide

C17H16Cl3N3S — CID 20787689

IUPAC4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H16Cl3N3S/c18-12-5-6-15(14(20)11-12)21-17(24)23-9-7-22(8-10-23)16-4-2-1-3-13(16)19/h1-6,11H,7-10H2,(H,21,24)
InChIKeyXEYPNJLSYMZHKC-UHFFFAOYSA-N
MW400.76 g/mol
LogP5.17
Rot. Bonds2

About 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide

4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 20787689) has the molecular formula C17H16Cl3N3S and a molecular weight of 400.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID20787689
Molecular FormulaC17H16Cl3N3S
Molecular Weight400.76 g/mol
Exact Mass399.01
IUPAC Name4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H16Cl3N3S/c18-12-5-6-15(14(20)11-12)21-17(24)23-9-7-22(8-10-23)16-4-2-1-3-13(16)19/h1-6,11H,7-10H2,(H,21,24)
InChIKeyXEYPNJLSYMZHKC-UHFFFAOYSA-N
XLogP5.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)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-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide (CID 20787689) is 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is XEYPNJLSYMZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3S/c18-12-5-6-15(14(20)11-12)21-17(24)23-9-7-22(8-10-23)16-4-2-1-3-13(16)19/h1-6,11H,7-10H2,(H,21,24).
What are the key properties of 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide?
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 400.76 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 20787689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).