(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione

C27H28BrFN2O2S — CID 126373362

IUPAC(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H28BrFN2O2S/c1-2-32-25-17-22(16-24(28)26(25)33-19-21-8-10-23(29)11-9-21)27(34)31-14-12-30(13-15-31)18-20-6-4-3-5-7-20/h3-11,16-17H,2,12-15,18-19H2,1H3
InChIKeyJOAFAOWYDLJTOY-UHFFFAOYSA-N
MW543.50 g/mol
LogP6.06
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione (PubChem CID 126373362) has the molecular formula C27H28BrFN2O2S and a molecular weight of 543.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
PubChem CID126373362
Molecular FormulaC27H28BrFN2O2S
Molecular Weight543.50 g/mol
Exact Mass542.10
IUPAC Name(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
SMILESCCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H28BrFN2O2S/c1-2-32-25-17-22(16-24(28)26(25)33-19-21-8-10-23(29)11-9-21)27(34)31-14-12-30(13-15-31)18-20-6-4-3-5-7-20/h3-11,16-17H,2,12-15,18-19H2,1H3
InChIKeyJOAFAOWYDLJTOY-UHFFFAOYSA-N
XLogP6.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
CID 3913014
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126039003
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855
1-benzyl-4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]piperazine
CID 58422761
(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
CID 126377915
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione (CID 126373362) is (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione is CCOc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione?
The InChIKey is JOAFAOWYDLJTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN2O2S/c1-2-32-25-17-22(16-24(28)26(25)33-19-21-8-10-23(29)11-9-21)27(34)31-14-12-30(13-15-31)18-20-6-4-3-5-7-20/h3-11,16-17H,2,12-15,18-19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione has a molecular weight of 543.50 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 126373362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).