(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione

C18H19FN2S — CID 970489

IUPAC(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione
SMILESFc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H19FN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyRJROPPPKHHPVAY-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.32
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione

(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione (PubChem CID 970489) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione
PubChem CID970489
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione
SMILESFc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H19FN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyRJROPPPKHHPVAY-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione (CID 970489) is (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione is Fc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione?
The InChIKey is RJROPPPKHHPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione?
(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione has a molecular weight of 314.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-fluorophenyl)methanethione is sourced from PubChem (CID 970489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).