4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

C20H23ClFN3S — CID 2171090

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClFN3S/c21-19-14-18(22)7-6-17(19)15-24-10-12-25(13-11-24)20(26)23-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyPQLCXUPBVIKFFG-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.71
Rot. Bonds5

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 2171090) has the molecular formula C20H23ClFN3S and a molecular weight of 391.94 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID2171090
Molecular FormulaC20H23ClFN3S
Molecular Weight391.94 g/mol
Exact Mass391.13
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClFN3S/c21-19-14-18(22)7-6-17(19)15-24-10-12-25(13-11-24)20(26)23-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)
InChIKeyPQLCXUPBVIKFFG-UHFFFAOYSA-N
XLogP3.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 2171090) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is Fc1ccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is PQLCXUPBVIKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3S/c21-19-14-18(22)7-6-17(19)15-24-10-12-25(13-11-24)20(26)23-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 391.94 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2171090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).