N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

C22H25ClN2O2S — CID 152934820

IUPACN-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCOc1ccc(OC)c2c1CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H25ClN2O2S/c1-26-18-6-7-19(27-2)20-17(18)13-22(8-10-28-11-9-22)21(25-20)24-14-15-4-3-5-16(23)12-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,25)
InChIKeyULQWXUHBFCIPNT-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.44
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 152934820) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID152934820
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC NameN-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCOc1ccc(OC)c2c1CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H25ClN2O2S/c1-26-18-6-7-19(27-2)20-17(18)13-22(8-10-28-11-9-22)21(25-20)24-14-15-4-3-5-16(23)12-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,25)
InChIKeyULQWXUHBFCIPNT-UHFFFAOYSA-N
XLogP5.44
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
CID 157117921
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 162119471
N-[(3-chlorophenyl)methyl]-6,7-dimethylspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105099
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
CID 148541154
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 158923065

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 152934820) is N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is COc1ccc(OC)c2c1CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is ULQWXUHBFCIPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-26-18-6-7-19(27-2)20-17(18)13-22(8-10-28-11-9-22)21(25-20)24-14-15-4-3-5-16(23)12-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine has a molecular weight of 416.97 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is sourced from PubChem (CID 152934820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).