4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide

C17H17FN4O2S — CID 2897332

IUPAC4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C17H17FN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25)
InChIKeyURHUERHYZKGKRZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.25
Rot. Bonds3

About 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide

4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 2897332) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID2897332
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C17H17FN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25)
InChIKeyURHUERHYZKGKRZ-UHFFFAOYSA-N
XLogP3.25
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide (CID 2897332) is 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is URHUERHYZKGKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25).
What are the key properties of 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 360.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).