4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide

C18H20ClN3S — CID 764357

IUPAC4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)
InChIKeyNTCKPXJSQGUTTN-UHFFFAOYSA-N
MW345.90 g/mol
LogP3.85
Rot. Bonds3

About 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide

4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 764357) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide
PubChem CID764357
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)
InChIKeyNTCKPXJSQGUTTN-UHFFFAOYSA-N
XLogP3.85
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide (CID 764357) is 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is NTCKPXJSQGUTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23).
What are the key properties of 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide?
4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 345.90 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).