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95546-96-6 | 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CAS No: 95546-96-6 Catalog No: AG00J5YC MDL No:MFCD01106275
Product Description
Catalog Number:
AG00J5YC
Chemical Name:
1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CAS Number:
95546-96-6
Molecular Formula:
C11H12N2S
Molecular Weight:
204.2914
MDL Number:
MFCD01106275
IUPAC Name:
1-methyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C11H12N2S/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H2,1H3,(H,13,14)
InChI Key:
NBBIVWBHKOGCDQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(=S)[nH]c(c2c1CCCC2)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.291g/mol
Monoisotopic Mass:
204.072g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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