4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide

C24H21Cl2F2N3S — CID 4986062

IUPAC4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C24H21Cl2F2N3S/c25-21-10-9-20(15-22(21)26)29-24(32)31-13-11-30(12-14-31)23(16-1-5-18(27)6-2-16)17-3-7-19(28)8-4-17/h1-10,15,23H,11-14H2,(H,29,32)
InChIKeyDQIYDJOWMZUUCM-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.38
Rot. Bonds4

About 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide

4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 4986062) has the molecular formula C24H21Cl2F2N3S and a molecular weight of 492.42 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID4986062
Molecular FormulaC24H21Cl2F2N3S
Molecular Weight492.42 g/mol
Exact Mass491.08
IUPAC Name4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C24H21Cl2F2N3S/c25-21-10-9-20(15-22(21)26)29-24(32)31-13-11-30(12-14-31)23(16-1-5-18(27)6-2-16)17-3-7-19(28)8-4-17/h1-10,15,23H,11-14H2,(H,29,32)
InChIKeyDQIYDJOWMZUUCM-UHFFFAOYSA-N
XLogP6.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.38
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-(2-chlorophenyl)piperazine-1-carbothioamide
CID 17312784
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
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-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide (CID 4986062) is 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide is Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is DQIYDJOWMZUUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3S/c25-21-10-9-20(15-22(21)26)29-24(32)31-13-11-30(12-14-31)23(16-1-5-18(27)6-2-16)17-3-7-19(28)8-4-17/h1-10,15,23H,11-14H2,(H,29,32).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 492.42 g/mol, XLogP of 6.38, 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-(3,4-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4986062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).