4-benzhydryl-N-phenylpiperazine-1-carbothioamide

C24H25N3S — CID 1109251

IUPAC4-benzhydryl-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/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/h1-15,23H,16-19H2,(H,25,28)
InChIKeyIKCLESDMCSMYBE-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.79
Rot. Bonds4

About 4-benzhydryl-N-phenylpiperazine-1-carbothioamide

4-benzhydryl-N-phenylpiperazine-1-carbothioamide (PubChem CID 1109251) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-benzhydryl-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-phenylpiperazine-1-carbothioamide
PubChem CID1109251
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name4-benzhydryl-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/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/h1-15,23H,16-19H2,(H,25,28)
InChIKeyIKCLESDMCSMYBE-UHFFFAOYSA-N
XLogP4.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-phenylpiperazine-1-carbothioamide (CID 1109251) is 4-benzhydryl-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-phenylpiperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IKCLESDMCSMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S/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/h1-15,23H,16-19H2,(H,25,28).
What are the key properties of 4-benzhydryl-N-phenylpiperazine-1-carbothioamide?
4-benzhydryl-N-phenylpiperazine-1-carbothioamide has a molecular weight of 387.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 1109251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).