5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C19H18Cl3N3S — CID 137105338

IUPAC5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3c(Cl)ccc(Cl)c3NC23CCSCC3)c1
InChIInChI=1S/C19H18Cl3N3S/c20-13-3-1-2-12(10-13)11-23-18-19(6-8-26-9-7-19)25-17-15(22)5-4-14(21)16(17)24-18/h1-5,10,25H,6-9,11H2,(H,23,24)
InChIKeyVSMMVJXFXNJPNO-UHFFFAOYSA-N
MW426.80 g/mol
LogP6.35
Rot. Bonds2

About 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137105338) has the molecular formula C19H18Cl3N3S and a molecular weight of 426.80 g/mol. Its IUPAC name is 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound Name5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137105338
Molecular FormulaC19H18Cl3N3S
Molecular Weight426.80 g/mol
Exact Mass425.03
IUPAC Name5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3c(Cl)ccc(Cl)c3NC23CCSCC3)c1
InChIInChI=1S/C19H18Cl3N3S/c20-13-3-1-2-12(10-13)11-23-18-19(6-8-26-9-7-19)25-17-15(22)5-4-14(21)16(17)24-18/h1-5,10,25H,6-9,11H2,(H,23,24)
InChIKeyVSMMVJXFXNJPNO-UHFFFAOYSA-N
XLogP6.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 56.35
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
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
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
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
5-chloro-N-[(3-chlorophenyl)methyl]spiro[2,3,7,10-tetrahydro-[1,4]dioxino[2,3-f]quinoxaline-9,4'-piperidine]-8-imine
CID 137105450
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
CID 137105328
N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 152934820
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
CID 137105388
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137105329

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137105338) is 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is Clc1cccc(C/N=C2\Nc3c(Cl)ccc(Cl)c3NC23CCSCC3)c1.
What is the InChIKey of 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is VSMMVJXFXNJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3S/c20-13-3-1-2-12(10-13)11-23-18-19(6-8-26-9-7-19)25-17-15(22)5-4-14(21)16(17)24-18/h1-5,10,25H,6-9,11H2,(H,23,24).
What are the key properties of 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 426.80 g/mol, XLogP of 6.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137105338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).