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

C21H23ClN2S — CID 153198108

IUPACN-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCC(/N=C1\Nc2ccccc2CC12CCSCC2)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2S/c1-15(17-7-3-4-8-18(17)22)23-20-21(10-12-25-13-11-21)14-16-6-2-5-9-19(16)24-20/h2-9,15H,10-14H2,1H3,(H,23,24)
InChIKeyWJJGEBRABACVJE-UHFFFAOYSA-N
MW370.95 g/mol
LogP5.98
Rot. Bonds2

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

N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 153198108) has the molecular formula C21H23ClN2S and a molecular weight of 370.95 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID153198108
Molecular FormulaC21H23ClN2S
Molecular Weight370.95 g/mol
Exact Mass370.13
IUPAC NameN-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESCC(/N=C1\Nc2ccccc2CC12CCSCC2)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2S/c1-15(17-7-3-4-8-18(17)22)23-20-21(10-12-25-13-11-21)14-16-6-2-5-9-19(16)24-20/h2-9,15H,10-14H2,1H3,(H,23,24)
InChIKeyWJJGEBRABACVJE-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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 153198108) is N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is CC(/N=C1\Nc2ccccc2CC12CCSCC2)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is WJJGEBRABACVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S/c1-15(17-7-3-4-8-18(17)22)23-20-21(10-12-25-13-11-21)14-16-6-2-5-9-19(16)24-20/h2-9,15H,10-14H2,1H3,(H,23,24).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
N-[1-(2-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-(2-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is sourced from PubChem (CID 153198108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).