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

C21H25N3OS — CID 137104959

IUPACN-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCOCc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1
InChIInChI=1S/C21H25N3OS/c1-25-15-17-8-6-16(7-9-17)14-22-20-21(10-12-26-13-11-21)24-19-5-3-2-4-18(19)23-20/h2-9,24H,10-15H2,1H3,(H,22,23)
InChIKeyLHNYKENXAXECFM-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.53
Rot. Bonds4

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

N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104959) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104959
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCOCc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1
InChIInChI=1S/C21H25N3OS/c1-25-15-17-8-6-16(7-9-17)14-22-20-21(10-12-26-13-11-21)24-19-5-3-2-4-18(19)23-20/h2-9,24H,10-15H2,1H3,(H,22,23)
InChIKeyLHNYKENXAXECFM-UHFFFAOYSA-N
XLogP4.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.53
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-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137030790
N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104969
N-[(4-methoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 135891231
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104951
N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137138361
N-[(4-bromophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105248
N-[(4-tert-butylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105507
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104959) is N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is COCc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1.
What is the InChIKey of N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is LHNYKENXAXECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-25-15-17-8-6-16(7-9-17)14-22-20-21(10-12-26-13-11-21)24-19-5-3-2-4-18(19)23-20/h2-9,24H,10-15H2,1H3,(H,22,23).
What are the key properties of N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 367.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).