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6552-60-9 | 1,2,3,4-TETRAHYDROISOQUINOLINE-1-THIONE
CAS No: 6552-60-9 Catalog No: AG00EDT8 MDL No:MFCD00126731
Product Description
Catalog Number:
AG00EDT8
Chemical Name:
1,2,3,4-TETRAHYDROISOQUINOLINE-1-THIONE
CAS Number:
6552-60-9
Molecular Formula:
C9H9NS
Molecular Weight:
163.2395
MDL Number:
MFCD00126731
IUPAC Name:
3,4-dihydro-2H-isoquinoline-1-thione
InChI:
InChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:
IRXWBCKPECPALY-UHFFFAOYSA-N
SMILES:
S=C1NCCc2c1cccc2
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.046g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
163.238g/mol
Monoisotopic Mass:
163.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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