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89373-80-8 | 2-Propenamide, N-[[(4-nitrophenyl)amino]thioxomethyl]-3-phenyl-, (E)-
CAS No: 89373-80-8 Catalog No: AG003XAT MDL No:
Product Description
Catalog Number:
AG003XAT
Chemical Name:
2-Propenamide, N-[[(4-nitrophenyl)amino]thioxomethyl]-3-phenyl-, (E)-
CAS Number:
89373-80-8
Molecular Formula:
C16H13N3O3S
Molecular Weight:
327.3577
IUPAC Name:
N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
InChI:
InChI=1S/C16H13N3O3S/c20-15(11-6-12-4-2-1-3-5-12)18-16(23)17-13-7-9-14(10-8-13)19(21)22/h1-11H,(H2,17,18,20,23)
InChI Key:
ROKINCLEYSSORV-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccc(cc1)[N+](=O)[O-])NC(=O)/C=C/c1ccccc1
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
327.358g/mol
Monoisotopic Mass:
327.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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