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

C18H19ClFN3S — CID 19654475

IUPAC4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClFN3S/c19-15-3-7-17(8-4-15)22-9-11-23(12-10-22)18(24)21-13-14-1-5-16(20)6-2-14/h1-8H,9-13H2,(H,21,24)
InChIKeyBLCFXBMZILVZOU-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.68
Rot. Bonds3

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

4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19654475) has the molecular formula C18H19ClFN3S and a molecular weight of 363.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19654475
Molecular FormulaC18H19ClFN3S
Molecular Weight363.89 g/mol
Exact Mass363.10
IUPAC Name4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClFN3S/c19-15-3-7-17(8-4-15)22-9-11-23(12-10-22)18(24)21-13-14-1-5-16(20)6-2-14/h1-8H,9-13H2,(H,21,24)
InChIKeyBLCFXBMZILVZOU-UHFFFAOYSA-N
XLogP3.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.68
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

N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
2-[(4-chlorophenyl)methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 108998099
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19654467
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19654475) is 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is Fc1ccc(CNC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is BLCFXBMZILVZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3S/c19-15-3-7-17(8-4-15)22-9-11-23(12-10-22)18(24)21-13-14-1-5-16(20)6-2-14/h1-8H,9-13H2,(H,21,24).
What are the key properties of 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 363.89 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19654475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).