4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide

C24H31N3S — CID 1075977

IUPAC4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H31N3S/c28-24(25-22-14-8-3-9-15-22)27-18-16-26(17-19-27)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2,(H,25,28)
InChIKeyMQXIYTFCVNTBIT-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.60
Rot. Bonds4

About 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide

4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide (PubChem CID 1075977) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide
PubChem CID1075977
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H31N3S/c28-24(25-22-14-8-3-9-15-22)27-18-16-26(17-19-27)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2,(H,25,28)
InChIKeyMQXIYTFCVNTBIT-UHFFFAOYSA-N
XLogP4.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzhydryl-N-cyclohexylpiperazine-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-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide (CID 1075977) is 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide is S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is MQXIYTFCVNTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c28-24(25-22-14-8-3-9-15-22)27-18-16-26(17-19-27)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2,(H,25,28).
What are the key properties of 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide?
4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 393.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 1075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).