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

C25H25N3OS — CID 137104951

IUPACN-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc(Oc2cccc(C/N=C3\Nc4ccccc4NC34CCSCC4)c2)cc1
InChIInChI=1S/C25H25N3OS/c1-2-8-20(9-3-1)29-21-10-6-7-19(17-21)18-26-24-25(13-15-30-16-14-25)28-23-12-5-4-11-22(23)27-24/h1-12,17,28H,13-16,18H2,(H,26,27)
InChIKeyLSZYNEGIJRSVOG-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.18
Rot. Bonds4

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

N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104951) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104951
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC NameN-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc(Oc2cccc(C/N=C3\Nc4ccccc4NC34CCSCC4)c2)cc1
InChIInChI=1S/C25H25N3OS/c1-2-8-20(9-3-1)29-21-10-6-7-19(17-21)18-26-24-25(13-15-30-16-14-25)28-23-12-5-4-11-22(23)27-24/h1-12,17,28H,13-16,18H2,(H,26,27)
InChIKeyLSZYNEGIJRSVOG-UHFFFAOYSA-N
XLogP6.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104969
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-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137138361
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine
CID 137105509
CID 137099323
CID 137099323
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104740
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxy-N,N-dimethylethanamine
CID 137060983

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104951) is N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is c1ccc(Oc2cccc(C/N=C3\Nc4ccccc4NC34CCSCC4)c2)cc1.
What is the InChIKey of N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is LSZYNEGIJRSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-2-8-20(9-3-1)29-21-10-6-7-19(17-21)18-26-24-25(13-15-30-16-14-25)28-23-12-5-4-11-22(23)27-24/h1-12,17,28H,13-16,18H2,(H,26,27).
What are the key properties of N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 415.56 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).