N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

C21H23ClN2OS — CID 159920209

IUPACN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCOc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C21H23ClN2OS/c1-25-18-6-5-16-13-21(7-9-26-10-8-21)20(24-19(16)12-18)23-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,24)
InChIKeyNYHLAGJYYHSRIA-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.43
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 159920209) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID159920209
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC NameN-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCOc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C21H23ClN2OS/c1-25-18-6-5-16-13-21(7-9-26-10-8-21)20(24-19(16)12-18)23-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,24)
InChIKeyNYHLAGJYYHSRIA-UHFFFAOYSA-N
XLogP5.43
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
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
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 162119471
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-oxane]-7-amine
CID 147013778
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-yl]-N,N-dimethylethanamine
CID 160771951
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 147162987
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-carboxamide
CID 158243317
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
CID 157117921

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 159920209) is N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is COc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is NYHLAGJYYHSRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-25-18-6-5-16-13-21(7-9-26-10-8-21)20(24-19(16)12-18)23-14-15-3-2-4-17(22)11-15/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine has a molecular weight of 386.95 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is sourced from PubChem (CID 159920209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).