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88758-97-8 | 2-Propenoic acid, 3-[(aminothioxomethyl)amino]-2-cyano-, methyl ester
CAS No: 88758-97-8 Catalog No: AG004BCL MDL No:
Product Description
Catalog Number:
AG004BCL
Chemical Name:
2-Propenoic acid, 3-[(aminothioxomethyl)amino]-2-cyano-, methyl ester
CAS Number:
88758-97-8
Molecular Formula:
C6H7N3O2S
Molecular Weight:
185.2037
IUPAC Name:
methyl 3-(carbamothioylamino)-2-cyanoprop-2-enoate
InChI:
InChI=1S/C6H7N3O2S/c1-11-5(10)4(2-7)3-9-6(8)12/h3H,1H3,(H3,8,9,12)
InChI Key:
XGUZCRYAYNEPHG-UHFFFAOYSA-N
SMILES:
COC(=O)C(=CNC(=S)N)C#N
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.026g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
185.201g/mol
Monoisotopic Mass:
185.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0
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