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

C17H17FN2OS — CID 1293347

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
SMILESOc1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H17FN2OS/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(22)13-4-3-5-14(21)12-13/h1-7,12,21H,8-11H2
InChIKeyXOKSGNGKHFSWIO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.03
Rot. Bonds2

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

[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione (PubChem CID 1293347) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
PubChem CID1293347
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
SMILESOc1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C17H17FN2OS/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(22)13-4-3-5-14(21)12-13/h1-7,12,21H,8-11H2
InChIKeyXOKSGNGKHFSWIO-UHFFFAOYSA-N
XLogP3.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 1303892
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873
4-bromo-2-fluoro-6-[4-(3-hydroxybenzoyl)piperazin-1-yl]benzamide
CID 133441367
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]phenol
CID 71293978
4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 800506

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione (CID 1293347) is [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione is Oc1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione?
The InChIKey is XOKSGNGKHFSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-15-6-1-2-7-16(15)19-8-10-20(11-9-19)17(22)13-4-3-5-14(21)12-13/h1-7,12,21H,8-11H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione?
[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione has a molecular weight of 316.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione is sourced from PubChem (CID 1293347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).