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100781-95-1 | 2-Propenethioamide, 2-cyano-3-[(4-methylphenyl)amino]-
CAS No: 100781-95-1 Catalog No: AG0002V3 MDL No:
Product Description
Catalog Number:
AG0002V3
Chemical Name:
2-Propenethioamide, 2-cyano-3-[(4-methylphenyl)amino]-
CAS Number:
100781-95-1
Molecular Formula:
C11H11N3S
Molecular Weight:
217.2901
IUPAC Name:
2-cyano-3-(4-methylanilino)prop-2-enethioamide
InChI:
InChI=1S/C11H11N3S/c1-8-2-4-10(5-3-8)14-7-9(6-12)11(13)15/h2-5,7,14H,1H3,(H2,13,15)
InChI Key:
QHCOCEDNLWJZAW-UHFFFAOYSA-N
SMILES:
N#CC(=CNc1ccc(cc1)C)C(=S)N
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.067g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
217.29g/mol
Monoisotopic Mass:
217.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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