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76995-62-5 | 4-(1-oxo-3-thioxohexahydroimidazo[1,5-a]pyridin-2(3h)-yl)phenyl thiocyanate
CAS No: 76995-62-5 Catalog No: AG005F8O MDL No:
Product Description
Catalog Number:
AG005F8O
Chemical Name:
4-(1-oxo-3-thioxohexahydroimidazo[1,5-a]pyridin-2(3h)-yl)phenyl thiocyanate
CAS Number:
76995-62-5
Molecular Formula:
C14H13N3OS2
Molecular Weight:
303.4025
IUPAC Name:
[4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl] thiocyanate
InChI:
InChI=1S/C14H13N3OS2/c15-9-20-11-6-4-10(5-7-11)17-13(18)12-3-1-2-8-16(12)14(17)19/h4-7,12H,1-3,8H2
InChI Key:
HLSLUSALJUSTPO-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(cc1)N1C(=O)C2N(C1=S)CCCC2
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.05g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.398g/mol
Monoisotopic Mass:
303.05g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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