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

C18H19FN2OS — CID 2216789

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
SMILESCOc1ccccc1C(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-22-17-5-3-2-4-16(17)18(23)21-12-10-20(11-13-21)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3
InChIKeyMIRUBAWIILHPKT-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.33
Rot. Bonds3

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

[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione (PubChem CID 2216789) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
PubChem CID2216789
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
SMILESCOc1ccccc1C(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c1-22-17-5-3-2-4-16(17)18(23)21-12-10-20(11-13-21)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3
InChIKeyMIRUBAWIILHPKT-UHFFFAOYSA-N
XLogP3.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione
CID 135715508
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113075511
sodium;4-(4-fluorophenyl)piperazine-1-carbodithioic acid;hydride
CID 175321154
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 22422387
4-(4-fluorophenyl)-N'-[2-(2-methoxyphenyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111097686

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione (CID 2216789) is [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione is COc1ccccc1C(=S)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione?
The InChIKey is MIRUBAWIILHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-22-17-5-3-2-4-16(17)18(23)21-12-10-20(11-13-21)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione?
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione has a molecular weight of 330.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione is sourced from PubChem (CID 2216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).