4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide

C17H16Cl2FN3S — CID 19654639

IUPAC4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C17H16Cl2FN3S/c18-15-5-4-14(11-16(15)19)22-6-8-23(9-7-22)17(24)21-13-3-1-2-12(20)10-13/h1-5,10-11H,6-9H2,(H,21,24)
InChIKeyNPULELRYRZMTKD-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.65
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide

4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 19654639) has the molecular formula C17H16Cl2FN3S and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
PubChem CID19654639
Molecular FormulaC17H16Cl2FN3S
Molecular Weight384.31 g/mol
Exact Mass383.04
IUPAC Name4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C17H16Cl2FN3S/c18-15-5-4-14(11-16(15)19)22-6-8-23(9-7-22)17(24)21-13-3-1-2-12(20)10-13/h1-5,10-11H,6-9H2,(H,21,24)
InChIKeyNPULELRYRZMTKD-UHFFFAOYSA-N
XLogP4.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.65
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-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-2-oxoacetamide
CID 44902269
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
4-(3,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257140
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide (CID 19654639) is 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide is Fc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is NPULELRYRZMTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3S/c18-15-5-4-14(11-16(15)19)22-6-8-23(9-7-22)17(24)21-13-3-1-2-12(20)10-13/h1-5,10-11H,6-9H2,(H,21,24).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 384.31 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).