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116014-18-7

116014-18-7 | 2-Propenenitrile, 2,3-diamino-3-(phenylthio)-

CAS No: 116014-18-7 Catalog No: AG000BDZ MDL No:

Product Description

Catalog Number:
AG000BDZ
Chemical Name:
2-Propenenitrile, 2,3-diamino-3-(phenylthio)-
CAS Number:
116014-18-7
Molecular Formula:
C9H9N3S
Molecular Weight:
191.2529
IUPAC Name:
2,3-diamino-3-phenylsulfanylprop-2-enenitrile
InChI:
InChI=1S/C9H9N3S/c10-6-8(11)9(12)13-7-4-2-1-3-5-7/h1-5H,11-12H2
InChI Key:
ICHQGWRWEHDLFX-UHFFFAOYSA-N
SMILES:
N#CC(=C(Sc1ccccc1)N)N

Properties

Complexity:
245  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.052g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
191.252g/mol
Monoisotopic Mass:
191.052g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  
XLogP3:
1.3  

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