[4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione

C17H16FN3O2S — CID 934301

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H16FN3O2S/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(24)13-4-3-5-14(12-13)21(22)23/h1-7,12H,8-11H2
InChIKeyQRSARGNWDUTXMK-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.23
Rot. Bonds3

About [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione

[4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione (PubChem CID 934301) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
PubChem CID934301
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
SMILESO=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H16FN3O2S/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(24)13-4-3-5-14(12-13)21(22)23/h1-7,12H,8-11H2
InChIKeyQRSARGNWDUTXMK-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'}

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Related Compounds

1-(4-Nitro-2-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 50925412
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
1-((3-Nitrophenyl)methyl)-4-(phenylmethyl)piperidine
CID 1377160
[4-(3-Methylphenyl)piperazin-1-yl](phenyl)methanethione
CID 269720
[4-(4-Fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione
CID 934368
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1370973
1-Isopropyl-4-(3-nitrobenzyl)piperazine
CID 882595
1-(4-Nitrophenyl)-4-(4-nitrophenethyl)piperazine
CID 21278908

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione (CID 934301) is [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione is O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
The InChIKey is QRSARGNWDUTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(24)13-4-3-5-14(12-13)21(22)23/h1-7,12H,8-11H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione?
[4-(2-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-(2-fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione is sourced from PubChem (CID 934301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).