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116014-25-6 | 2-Propenenitrile, 2,3-diamino-3-[(4-chlorophenyl)thio]-
CAS No: 116014-25-6 Catalog No: AG000BDY MDL No:
Product Description
Catalog Number:
AG000BDY
Chemical Name:
2-Propenenitrile, 2,3-diamino-3-[(4-chlorophenyl)thio]-
CAS Number:
116014-25-6
Molecular Formula:
C9H8ClN3S
Molecular Weight:
225.6979
IUPAC Name:
2,3-diamino-3-(4-chlorophenyl)sulfanylprop-2-enenitrile
InChI:
InChI=1S/C9H8ClN3S/c10-6-1-3-7(4-2-6)14-9(13)8(12)5-11/h1-4H,12-13H2
InChI Key:
KVRWQSNKNNXGKH-UHFFFAOYSA-N
SMILES:
N#CC(=C(Sc1ccc(cc1)Cl)N)N
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.013g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
225.694g/mol
Monoisotopic Mass:
225.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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