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119612-67-8 | Thiourea, N-5-isoquinolinyl-N'-phenyl-
CAS No: 119612-67-8 Catalog No: AG000PA8 MDL No:
Product Description
Catalog Number:
AG000PA8
Chemical Name:
Thiourea, N-5-isoquinolinyl-N'-phenyl-
CAS Number:
119612-67-8
Molecular Formula:
C16H13N3S
Molecular Weight:
279.3595
IUPAC Name:
1-isoquinolin-5-yl-3-phenylthiourea
InChI:
InChI=1S/C16H13N3S/c20-16(18-13-6-2-1-3-7-13)19-15-8-4-5-12-11-17-10-9-14(12)15/h1-11H,(H2,18,19,20)
InChI Key:
FKUVYHPEXWCJNK-UHFFFAOYSA-N
SMILES:
S=C(Nc1cccc2c1ccnc2)Nc1ccccc1
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.083g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.361g/mol
Monoisotopic Mass:
279.083g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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