4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide

C24H24FN3S — CID 1076537

IUPAC4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H24FN3S/c25-21-11-13-22(14-12-21)26-24(29)28-17-15-27(16-18-28)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,26,29)
InChIKeyZWCIAOSJKUXWNQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.93
Rot. Bonds4

About 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide

4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 1076537) has the molecular formula C24H24FN3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID1076537
Molecular FormulaC24H24FN3S
Molecular Weight405.54 g/mol
Exact Mass405.17
IUPAC Name4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H24FN3S/c25-21-11-13-22(14-12-21)26-24(29)28-17-15-27(16-18-28)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,26,29)
InChIKeyZWCIAOSJKUXWNQ-UHFFFAOYSA-N
XLogP4.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.93
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-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
CID 17312784
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
CID 23912111
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide (CID 1076537) is 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is ZWCIAOSJKUXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3S/c25-21-11-13-22(14-12-21)26-24(29)28-17-15-27(16-18-28)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,26,29).
What are the key properties of 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 405.54 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1076537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).