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Home > Imidazoles > 131662-41-4
131662-41-4 | Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-propen-1-yl)-
CAS No: 131662-41-4 Catalog No: AG000ZKC MDL No:
Product Description
Catalog Number:
AG000ZKC
Chemical Name:
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-propen-1-yl)-
CAS Number:
131662-41-4
Molecular Formula:
C14H17N3S
Molecular Weight:
259.3699
IUPAC Name:
11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
InChI:
InChI=1S/C14H17N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)
InChI Key:
SLYGUKSYBMYYJX-UHFFFAOYSA-N
SMILES:
C=CCN1Cc2cccc3c2n(CC1C)c(=S)[nH]3
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.114g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.371g/mol
Monoisotopic Mass:
259.114g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
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