N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C19H18Cl2FN3S — CID 137104968

IUPACN-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1cc(C/N=C2\Nc3ccccc3NC23CCSCC3)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FN3S/c20-13-10-14(21)15(22)9-12(13)11-23-18-19(5-7-26-8-6-19)25-17-4-2-1-3-16(17)24-18/h1-4,9-10,25H,5-8,11H2,(H,23,24)
InChIKeyZPNXWSKXKIMDDQ-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.83
Rot. Bonds2

About N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104968) has the molecular formula C19H18Cl2FN3S and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104968
Molecular FormulaC19H18Cl2FN3S
Molecular Weight410.35 g/mol
Exact Mass409.06
IUPAC NameN-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESFc1cc(C/N=C2\Nc3ccccc3NC23CCSCC3)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FN3S/c20-13-10-14(21)15(22)9-12(13)11-23-18-19(5-7-26-8-6-19)25-17-4-2-1-3-16(17)24-18/h1-4,9-10,25H,5-8,11H2,(H,23,24)
InChIKeyZPNXWSKXKIMDDQ-UHFFFAOYSA-N
XLogP5.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
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-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137104851
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-methyl-4-[(spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-ylideneamino)methyl]aniline
CID 137104942
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-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105510

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104968) is N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is Fc1cc(C/N=C2\Nc3ccccc3NC23CCSCC3)c(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is ZPNXWSKXKIMDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3S/c20-13-10-14(21)15(22)9-12(13)11-23-18-19(5-7-26-8-6-19)25-17-4-2-1-3-16(17)24-18/h1-4,9-10,25H,5-8,11H2,(H,23,24).
What are the key properties of N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 410.35 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).