[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione

C17H16FN3O2S — CID 938317

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H16FN3O2S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(24)13-2-1-3-16(12-13)21(22)23/h1-7,12H,8-11H2
InChIKeyNUSDKOCGQSQEGW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.23
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione

[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione (PubChem CID 938317) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
PubChem CID938317
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H16FN3O2S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(24)13-2-1-3-16(12-13)21(22)23/h1-7,12H,8-11H2
InChIKeyNUSDKOCGQSQEGW-UHFFFAOYSA-N
XLogP3.23
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
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'}

Analyze [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione (CID 938317) is [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione is O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The InChIKey is NUSDKOCGQSQEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(24)13-2-1-3-16(12-13)21(22)23/h1-7,12H,8-11H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione has a molecular weight of 345.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione is sourced from PubChem (CID 938317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).