N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C19H19BrFN3S — CID 137104978

IUPACN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1Br
InChIInChI=1S/C19H19BrFN3S/c20-14-11-13(5-6-15(14)21)12-22-18-19(7-9-25-10-8-19)24-17-4-2-1-3-16(17)23-18/h1-6,11,24H,7-10,12H2,(H,22,23)
InChIKeyWQYMVBSSWJYABC-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.29
Rot. Bonds2

About N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104978) has the molecular formula C19H19BrFN3S and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104978
Molecular FormulaC19H19BrFN3S
Molecular Weight420.35 g/mol
Exact Mass419.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1Br
InChIInChI=1S/C19H19BrFN3S/c20-14-11-13(5-6-15(14)21)12-22-18-19(7-9-25-10-8-19)24-17-4-2-1-3-16(17)23-18/h1-6,11,24H,7-10,12H2,(H,22,23)
InChIKeyWQYMVBSSWJYABC-UHFFFAOYSA-N
XLogP5.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105370
N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137030790
N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104959
N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104951
N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104969
N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
N-[(4-bromophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105248
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105195
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
1-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
CID 137105381
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104978) is N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is Fc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is WQYMVBSSWJYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3S/c20-14-11-13(5-6-15(14)21)12-22-18-19(7-9-25-10-8-19)24-17-4-2-1-3-16(17)23-18/h1-6,11,24H,7-10,12H2,(H,22,23).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 420.35 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).