4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide

C24H23ClFN3S — CID 2011627

IUPAC4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H23ClFN3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-14-16-29(17-15-28)24(30)27-22-12-10-21(26)11-13-22/h1-13,23H,14-17H2,(H,27,30)/t23-/m0/s1
InChIKeyQQBDMUPATHSDRI-QHCPKHFHSA-N
MW439.99 g/mol
LogP5.58
Rot. Bonds4

About 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide

4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 2011627) has the molecular formula C24H23ClFN3S and a molecular weight of 439.99 g/mol. Its IUPAC name is 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID2011627
Molecular FormulaC24H23ClFN3S
Molecular Weight439.99 g/mol
Exact Mass439.13
IUPAC Name4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H23ClFN3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-14-16-29(17-15-28)24(30)27-22-12-10-21(26)11-13-22/h1-13,23H,14-17H2,(H,27,30)/t23-/m0/s1
InChIKeyQQBDMUPATHSDRI-QHCPKHFHSA-N
XLogP5.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.58
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-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
CID 17312784
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
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-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide (CID 2011627) is 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is QQBDMUPATHSDRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClFN3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-14-16-29(17-15-28)24(30)27-22-12-10-21(26)11-13-22/h1-13,23H,14-17H2,(H,27,30)/t23-/m0/s1.
What are the key properties of 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide?
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 439.99 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2011627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).