4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide

C24H22ClF2N3S — CID 17312784

IUPAC4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H22ClF2N3S/c25-21-3-1-2-4-22(21)28-24(31)30-15-13-29(14-16-30)23(17-5-9-19(26)10-6-17)18-7-11-20(27)12-8-18/h1-12,23H,13-16H2,(H,28,31)
InChIKeyUPHCMBBSCSXPQG-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.72
Rot. Bonds4

About 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide

4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 17312784) has the molecular formula C24H22ClF2N3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
PubChem CID17312784
Molecular FormulaC24H22ClF2N3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H22ClF2N3S/c25-21-3-1-2-4-22(21)28-24(31)30-15-13-29(14-16-30)23(17-5-9-19(26)10-6-17)18-7-11-20(27)12-8-18/h1-12,23H,13-16H2,(H,28,31)
InChIKeyUPHCMBBSCSXPQG-UHFFFAOYSA-N
XLogP5.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.72
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-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
4-[bis(4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 4988036

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide (CID 17312784) is 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide is Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is UPHCMBBSCSXPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3S/c25-21-3-1-2-4-22(21)28-24(31)30-15-13-29(14-16-30)23(17-5-9-19(26)10-6-17)18-7-11-20(27)12-8-18/h1-12,23H,13-16H2,(H,28,31).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide?
4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 457.98 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17312784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).