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439096-50-1 | 1-(4-methylphenyl)-3-{[(3-methylphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 439096-50-1 Catalog No: AG00ISCQ MDL No:MFCD03012243
Product Description
Catalog Number:
AG00ISCQ
Chemical Name:
1-(4-methylphenyl)-3-{[(3-methylphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
439096-50-1
Molecular Formula:
C25H24N2S
Molecular Weight:
384.5365
MDL Number:
MFCD03012243
IUPAC Name:
1-(4-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C25H24N2S/c1-17-10-12-20(13-11-17)24-22-9-4-3-8-21(22)23(15-26)25(27-24)28-16-19-7-5-6-18(2)14-19/h5-7,10-14H,3-4,8-9,16H2,1-2H3
InChI Key:
SQCPNURFNDHRCJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2cccc(c2)C)nc(c2c1CCCC2)c1ccc(cc1)C
Properties
Complexity:
546
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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