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113520-78-8 | Propanedioic acid, 2-[2-(aminothioxomethyl)hydrazinylidene]-, 1,3-diethyl ester
CAS No: 113520-78-8 Catalog No: AG0008VK MDL No:
Product Description
Catalog Number:
AG0008VK
Chemical Name:
Propanedioic acid, 2-[2-(aminothioxomethyl)hydrazinylidene]-, 1,3-diethyl ester
CAS Number:
113520-78-8
Molecular Formula:
C8H13N3O4S
Molecular Weight:
247.2715
IUPAC Name:
diethyl 2-(carbamothioylhydrazinylidene)propanedioate
InChI:
InChI=1S/C8H13N3O4S/c1-3-14-6(12)5(7(13)15-4-2)10-11-8(9)16/h3-4H2,1-2H3,(H3,9,11,16)
InChI Key:
IFAOZPBVNHQZEF-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=NNC(=S)N)C(=O)OCC
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.063g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.269g/mol
Monoisotopic Mass:
247.063g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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