N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

C21H23ClN2S — CID 149419062

IUPACN-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCC(/N=C1\Nc2ccccc2CC12CCSCC2)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2S/c1-15(16-6-4-7-18(22)13-16)23-20-21(9-11-25-12-10-21)14-17-5-2-3-8-19(17)24-20/h2-8,13,15H,9-12,14H2,1H3,(H,23,24)
InChIKeyYSTOYKDUTHSUKR-UHFFFAOYSA-N
MW370.95 g/mol
LogP5.98
Rot. Bonds2

About N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 149419062) has the molecular formula C21H23ClN2S and a molecular weight of 370.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID149419062
Molecular FormulaC21H23ClN2S
Molecular Weight370.95 g/mol
Exact Mass370.13
IUPAC NameN-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCC(/N=C1\Nc2ccccc2CC12CCSCC2)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2S/c1-15(16-6-4-7-18(22)13-16)23-20-21(9-11-25-12-10-21)14-17-5-2-3-8-19(17)24-20/h2-8,13,15H,9-12,14H2,1H3,(H,23,24)
InChIKeyYSTOYKDUTHSUKR-UHFFFAOYSA-N
XLogP5.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.95
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
CID 159248930
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147232567
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 162119471
N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine
CID 162087932
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]-N,N-dimethylethanamine
CID 153104719
N-[1-(3-chlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
CID 136757120
1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide
CID 149154308
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]oxyethanamine
CID 153160658
N,N-dimethyl-2-[(spiro[1,4-dihydroquinoline-3,4'-thiane]-2-ylideneamino)methyl]benzamide
CID 147873972

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 149419062) is N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is CC(/N=C1\Nc2ccccc2CC12CCSCC2)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is YSTOYKDUTHSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S/c1-15(16-6-4-7-18(22)13-16)23-20-21(9-11-25-12-10-21)14-17-5-2-3-8-19(17)24-20/h2-8,13,15H,9-12,14H2,1H3,(H,23,24).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine has a molecular weight of 370.95 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is sourced from PubChem (CID 149419062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).