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70011-23-3 | 2-Butenamide, N-(aminothioxomethyl)-4-(3,4-dichlorophenyl)-4-oxo-
CAS No: 70011-23-3 Catalog No: AG005GKN MDL No:
Product Description
Catalog Number:
AG005GKN
Chemical Name:
2-Butenamide, N-(aminothioxomethyl)-4-(3,4-dichlorophenyl)-4-oxo-
CAS Number:
70011-23-3
Molecular Formula:
C11H8Cl2N2O2S
Molecular Weight:
303.1644
IUPAC Name:
N-carbamothioyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enamide
InChI:
InChI=1S/C11H8Cl2N2O2S/c12-7-2-1-6(5-8(7)13)9(16)3-4-10(17)15-11(14)18/h1-5H,(H3,14,15,17,18)
InChI Key:
MQLKEQWVNKYPIY-UHFFFAOYSA-N
SMILES:
NC(=S)NC(=O)C=CC(=O)c1ccc(c(c1)Cl)Cl
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.968g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
303.157g/mol
Monoisotopic Mass:
301.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.7
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