3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile

C21H18ClN5S — CID 137046042

IUPAC3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H18ClN5S/c22-17-3-1-2-14(8-17)13-25-20-21(4-6-28-7-5-21)27-19-10-16(12-24)15(11-23)9-18(19)26-20/h1-3,8-10,27H,4-7,13H2,(H,25,26)
InChIKeyRFSDWMPOHOMOGX-UHFFFAOYSA-N
MW407.93 g/mol
LogP4.79
Rot. Bonds2

About 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile (PubChem CID 137046042) has the molecular formula C21H18ClN5S and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
PubChem CID137046042
Molecular FormulaC21H18ClN5S
Molecular Weight407.93 g/mol
Exact Mass407.10
IUPAC Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C21H18ClN5S/c22-17-3-1-2-14(8-17)13-25-20-21(4-6-28-7-5-21)27-19-10-16(12-24)15(11-23)9-18(19)26-20/h1-3,8-10,27H,4-7,13H2,(H,25,26)
InChIKeyRFSDWMPOHOMOGX-UHFFFAOYSA-N
XLogP4.79
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
CID 137104901
6,7-dibromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105442
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
CID 137105328
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
N-[(3-chlorophenyl)methyl]-6,7-dimethoxyspiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137105266
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
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-3,4'-piperidine]-2-imine
CID 137104906

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile (CID 137046042) is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile is N#Cc1cc2c(cc1C#N)NC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile?
The InChIKey is RFSDWMPOHOMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5S/c22-17-3-1-2-14(8-17)13-25-20-21(4-6-28-7-5-21)27-19-10-16(12-24)15(11-23)9-18(19)26-20/h1-3,8-10,27H,4-7,13H2,(H,25,26).
What are the key properties of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile?
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile has a molecular weight of 407.93 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile is sourced from PubChem (CID 137046042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).