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439107-41-2 | 1-(3-methylphenyl)-3-{[(3-methylphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 439107-41-2 Catalog No: AG00IOUF MDL No:MFCD03012145
Product Description
Catalog Number:
AG00IOUF
Chemical Name:
1-(3-methylphenyl)-3-{[(3-methylphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
439107-41-2
Molecular Formula:
C25H24N2S
Molecular Weight:
384.5365
MDL Number:
MFCD03012145
IUPAC Name:
1-(3-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C25H24N2S/c1-17-7-5-9-19(13-17)16-28-25-23(15-26)21-11-3-4-12-22(21)24(27-25)20-10-6-8-18(2)14-20/h5-10,13-14H,3-4,11-12,16H2,1-2H3
InChI Key:
WAHQQPREKQFEOR-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2cccc(c2)C)nc(c2c1CCCC2)c1cccc(c1)C
Properties
Complexity:
554
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.166g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.541g/mol
Monoisotopic Mass:
384.166g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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