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7402-64-4 | Benzonitrile,4-[[2,5-bis(methylthio)-4-pyrimidinyl]amino]-
CAS No: 7402-64-4 Catalog No: AG005A1L MDL No:
Product Description
Catalog Number:
AG005A1L
Chemical Name:
Benzonitrile,4-[[2,5-bis(methylthio)-4-pyrimidinyl]amino]-
CAS Number:
7402-64-4
Molecular Formula:
C13H12N4S2
Molecular Weight:
288.3912
IUPAC Name:
4-[[2,5-bis(methylsulfanyl)pyrimidin-4-yl]amino]benzonitrile
InChI:
InChI=1S/C13H12N4S2/c1-18-11-8-15-13(19-2)17-12(11)16-10-5-3-9(7-14)4-6-10/h3-6,8H,1-2H3,(H,15,16,17)
InChI Key:
MDSGASYOBUBORZ-UHFFFAOYSA-N
SMILES:
CSc1cnc(nc1Nc1ccc(cc1)C#N)SC
NSC Number:
54665
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.05g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.387g/mol
Monoisotopic Mass:
288.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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