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24898-57-5 | Carbonothioic dihydrazide, 2-(1-isoquinolinylmethylene)-2'-methyl- (9CI)
CAS No: 24898-57-5 Catalog No: AG002PSA MDL No:
Product Description
Catalog Number:
AG002PSA
Chemical Name:
Carbonothioic dihydrazide, 2-(1-isoquinolinylmethylene)-2'-methyl- (9CI)
CAS Number:
24898-57-5
Molecular Formula:
C12H13N5S
Molecular Weight:
259.3301
IUPAC Name:
1-(isoquinolin-1-ylmethylideneamino)-3-(methylamino)thiourea
InChI:
InChI=1S/C12H13N5S/c1-13-16-12(18)17-15-8-11-10-5-3-2-4-9(10)6-7-14-11/h2-8,13H,1H3,(H2,16,17,18)
InChI Key:
DWHCHTOZWBUVBL-UHFFFAOYSA-N
SMILES:
CNNC(=S)NN=Cc1nccc2c1cccc2
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.089g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
259.331g/mol
Monoisotopic Mass:
259.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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