4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide

C24H22N4S — CID 5187936

IUPAC4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccccc1N1CCN(C(=S)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C24H22N4S/c25-18-20-10-4-7-13-23(20)27-14-16-28(17-15-27)24(29)26-22-12-6-5-11-21(22)19-8-2-1-3-9-19/h1-13H,14-17H2,(H,26,29)
InChIKeyQWWQAABXWCOMEB-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.74
Rot. Bonds3

About 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide

4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide (PubChem CID 5187936) has the molecular formula C24H22N4S and a molecular weight of 398.54 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
PubChem CID5187936
Molecular FormulaC24H22N4S
Molecular Weight398.54 g/mol
Exact Mass398.16
IUPAC Name4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccccc1N1CCN(C(=S)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C24H22N4S/c25-18-20-10-4-7-13-23(20)27-14-16-28(17-15-27)24(29)26-22-12-6-5-11-21(22)19-8-2-1-3-9-19/h1-13H,14-17H2,(H,26,29)
InChIKeyQWWQAABXWCOMEB-UHFFFAOYSA-N
XLogP4.74
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide (CID 5187936) is 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide is N#Cc1ccccc1N1CCN(C(=S)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide?
The InChIKey is QWWQAABXWCOMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S/c25-18-20-10-4-7-13-23(20)27-14-16-28(17-15-27)24(29)26-22-12-6-5-11-21(22)19-8-2-1-3-9-19/h1-13H,14-17H2,(H,26,29).
What are the key properties of 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide?
4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide has a molecular weight of 398.54 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-(2-phenylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 5187936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).