[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione

C18H19FN2S — CID 963059

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione
SMILESCc1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H19FN2S/c1-14-2-4-15(5-3-14)18(22)21-12-10-20(11-13-21)17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3
InChIKeyNDYUAGYPHGCPNJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.63
Rot. Bonds2

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

[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione (PubChem CID 963059) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione
PubChem CID963059
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione
SMILESCc1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H19FN2S/c1-14-2-4-15(5-3-14)18(22)21-12-10-20(11-13-21)17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3
InChIKeyNDYUAGYPHGCPNJ-UHFFFAOYSA-N
XLogP3.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.63
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

Bamipine
CID 72075
Phenbenzamine
CID 13751
Phenbenzamine hydrochloride
CID 24180706
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
1-Benzyl-4-phenylpiperazine
CID 511484
1-Phenyl-4-(3-phenylpropyl)piperazine
CID 743379
(4-Tert-butylphenyl)(4-phenylpiperazin-1-yl)methanethione
CID 755396
1-Phenyl-4-(4-phenyl-butyl)-piperazine
CID 15723883
1-(4-Ethylcyclohexyl)-4-(4-fluorophenyl)piperazine
CID 742940
1-(Cyclohexylmethyl)-4-phenylpiperazine
CID 743404
1-(Cyclohexylmethyl)-4-(2,5-dimethylphenyl)piperazine
CID 782498
1-Phenethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2845594

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione (CID 963059) is [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione is Cc1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione?
The InChIKey is NDYUAGYPHGCPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2S/c1-14-2-4-15(5-3-14)18(22)21-12-10-20(11-13-21)17-8-6-16(19)7-9-17/h2-9H,10-13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione?
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione has a molecular weight of 314.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanethione is sourced from PubChem (CID 963059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).