4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide

C17H17ClFN3S — CID 17298778

IUPAC4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H17ClFN3S/c18-13-4-6-16(7-5-13)21-8-10-22(11-9-21)17(23)20-15-3-1-2-14(19)12-15/h1-7,12H,8-11H2,(H,20,23)
InChIKeyQAOXLZJGDNOFIM-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.00
Rot. Bonds2

About 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 17298778) has the molecular formula C17H17ClFN3S and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
PubChem CID17298778
Molecular FormulaC17H17ClFN3S
Molecular Weight349.86 g/mol
Exact Mass349.08
IUPAC Name4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H17ClFN3S/c18-13-4-6-16(7-5-13)21-8-10-22(11-9-21)17(23)20-15-3-1-2-14(19)12-15/h1-7,12H,8-11H2,(H,20,23)
InChIKeyQAOXLZJGDNOFIM-UHFFFAOYSA-N
XLogP4.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide
CID 44902269
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide (CID 17298778) is 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide is Fc1cccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is QAOXLZJGDNOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S/c18-13-4-6-16(7-5-13)21-8-10-22(11-9-21)17(23)20-15-3-1-2-14(19)12-15/h1-7,12H,8-11H2,(H,20,23).
What are the key properties of 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 349.86 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17298778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).