N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C21H24ClN3S — CID 137105099

IUPACN-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCc1cc2c(cc1C)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H24ClN3S/c1-14-10-18-19(11-15(14)2)25-21(6-8-26-9-7-21)20(24-18)23-13-16-4-3-5-17(22)12-16/h3-5,10-12,25H,6-9,13H2,1-2H3,(H,23,24)
InChIKeyRARVXOALXOBKMA-UHFFFAOYSA-N
MW385.96 g/mol
LogP5.66
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137105099) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137105099
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC NameN-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCc1cc2c(cc1C)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H24ClN3S/c1-14-10-18-19(11-15(14)2)25-21(6-8-26-9-7-21)20(24-18)23-13-16-4-3-5-17(22)12-16/h3-5,10-12,25H,6-9,13H2,1-2H3,(H,23,24)
InChIKeyRARVXOALXOBKMA-UHFFFAOYSA-N
XLogP5.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.96
LogP ≤ 55.66
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

6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906
N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104969

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137105099) is N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is Cc1cc2c(cc1C)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is RARVXOALXOBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c1-14-10-18-19(11-15(14)2)25-21(6-8-26-9-7-21)20(24-18)23-13-16-4-3-5-17(22)12-16/h3-5,10-12,25H,6-9,13H2,1-2H3,(H,23,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 385.96 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137105099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).