(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione

C25H24ClFN2OS — CID 3643205

IUPAC(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione
SMILESFc1cccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)c1
InChIInChI=1S/C25H24ClFN2OS/c26-23-16-21(9-10-24(23)30-18-20-7-4-8-22(27)15-20)25(31)29-13-11-28(12-14-29)17-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2
InChIKeyCBYHCFQEGIWKDM-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.55
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione (PubChem CID 3643205) has the molecular formula C25H24ClFN2OS and a molecular weight of 455.00 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione
PubChem CID3643205
Molecular FormulaC25H24ClFN2OS
Molecular Weight455.00 g/mol
Exact Mass454.13
IUPAC Name(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione
SMILESFc1cccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)c1
InChIInChI=1S/C25H24ClFN2OS/c26-23-16-21(9-10-24(23)30-18-20-7-4-8-22(27)15-20)25(31)29-13-11-28(12-14-29)17-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2
InChIKeyCBYHCFQEGIWKDM-UHFFFAOYSA-N
XLogP5.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione (CID 3643205) is (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione is Fc1cccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2Cl)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione?
The InChIKey is CBYHCFQEGIWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2OS/c26-23-16-21(9-10-24(23)30-18-20-7-4-8-22(27)15-20)25(31)29-13-11-28(12-14-29)17-19-5-2-1-3-6-19/h1-10,15-16H,11-14,17-18H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione has a molecular weight of 455.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 3643205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).