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827601-14-9 | 3(4H)-Quinazolinecarbothioamide, 4-oxo-2-phenyl-
CAS No: 827601-14-9 Catalog No: AG004YT9 MDL No:
Product Description
Catalog Number:
AG004YT9
Chemical Name:
3(4H)-Quinazolinecarbothioamide, 4-oxo-2-phenyl-
CAS Number:
827601-14-9
Molecular Formula:
C15H11N3OS
Molecular Weight:
281.3323
IUPAC Name:
4-oxo-2-phenylquinazoline-3-carbothioamide
InChI:
InChI=1S/C15H11N3OS/c16-15(20)18-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)14(18)19/h1-9H,(H2,16,20)
InChI Key:
XGIFOVUAUWIXCD-UHFFFAOYSA-N
SMILES:
NC(=S)n1c(nc2c(c1=O)cccc2)c1ccccc1
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.062g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.333g/mol
Monoisotopic Mass:
281.062g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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