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832098-95-0 | Thiourea, [4-(octahydro-2(1H)-isoquinolinyl)phenyl]-
CAS No: 832098-95-0 Catalog No: AG0058OC MDL No:
Product Description
Catalog Number:
AG0058OC
Chemical Name:
Thiourea, [4-(octahydro-2(1H)-isoquinolinyl)phenyl]-
CAS Number:
832098-95-0
Molecular Formula:
C16H23N3S
Molecular Weight:
289.4389
IUPAC Name:
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]thiourea
InChI:
InChI=1S/C16H23N3S/c17-16(20)18-14-5-7-15(8-6-14)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H3,17,18,20)
InChI Key:
XDLWTDDWPOSDFD-UHFFFAOYSA-N
SMILES:
NC(=S)Nc1ccc(cc1)N1CCC2C(C1)CCCC2
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.161g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
289.441g/mol
Monoisotopic Mass:
289.161g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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