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

C19H20FN3S — CID 137030790

IUPACN-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1
InChIInChI=1S/C19H20FN3S/c20-15-7-5-14(6-8-15)13-21-18-19(9-11-24-12-10-19)23-17-4-2-1-3-16(17)22-18/h1-8,23H,9-13H2,(H,21,22)
InChIKeyQWKGOWAWEWDBGB-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.53
Rot. Bonds2

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

N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137030790) has the molecular formula C19H20FN3S and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137030790
Molecular FormulaC19H20FN3S
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC NameN-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1
InChIInChI=1S/C19H20FN3S/c20-15-7-5-14(6-8-15)13-21-18-19(9-11-24-12-10-19)23-17-4-2-1-3-16(17)22-18/h1-8,23H,9-13H2,(H,21,22)
InChIKeyQWKGOWAWEWDBGB-UHFFFAOYSA-N
XLogP4.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.53
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-[[4-(methoxymethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104959
N-methyl-4-[(spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-ylideneamino)methyl]aniline
CID 137104942
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104968
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-bromophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105248
N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137138361
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104740
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105370
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137030790) is N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is Fc1ccc(C/N=C2\Nc3ccccc3NC23CCSCC3)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is QWKGOWAWEWDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S/c20-15-7-5-14(6-8-15)13-21-18-19(9-11-24-12-10-19)23-17-4-2-1-3-16(17)22-18/h1-8,23H,9-13H2,(H,21,22).
What are the key properties of N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 341.46 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137030790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).