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

C17H16BrFN2S — CID 1303892

IUPAC(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
SMILESFc1ccccc1N1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H16BrFN2S/c18-14-7-5-13(6-8-14)17(22)21-11-9-20(10-12-21)16-4-2-1-3-15(16)19/h1-8H,9-12H2
InChIKeyZVLVSQMYXMBQFL-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.09
Rot. Bonds2

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

(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione (PubChem CID 1303892) has the molecular formula C17H16BrFN2S and a molecular weight of 379.30 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
PubChem CID1303892
Molecular FormulaC17H16BrFN2S
Molecular Weight379.30 g/mol
Exact Mass378.02
IUPAC Name(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
SMILESFc1ccccc1N1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H16BrFN2S/c18-14-7-5-13(6-8-14)17(22)21-11-9-20(10-12-21)16-4-2-1-3-15(16)19/h1-8H,9-12H2
InChIKeyZVLVSQMYXMBQFL-UHFFFAOYSA-N
XLogP4.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
CID 1293347
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
1-(4-bromophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 2982236
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(4-bromophenyl)-[2-[4-(2-fluorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]methanone
CID 53037886
4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 800506
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The IUPAC name of (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione (CID 1303892) is (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione is Fc1ccccc1N1CCN(C(=S)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The InChIKey is ZVLVSQMYXMBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2S/c18-14-7-5-13(6-8-14)17(22)21-11-9-20(10-12-21)16-4-2-1-3-15(16)19/h1-8H,9-12H2.
What are the key properties of (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione has a molecular weight of 379.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 1303892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).