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178979-61-8 | 1H-Imidazole-2-methanamine, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(phenylmethyl)-
CAS No: 178979-61-8 Catalog No: AG0026KJ MDL No:
Product Description
Catalog Number:
AG0026KJ
Chemical Name:
1H-Imidazole-2-methanamine, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(phenylmethyl)-
CAS Number:
178979-61-8
Molecular Formula:
C20H21Cl2N3S
Molecular Weight:
406.3718
IUPAC Name:
[1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanamine
InChI:
InChI=1S/C20H21Cl2N3S/c1-13(2)19-20(26-17-9-15(21)8-16(22)10-17)25(18(11-23)24-19)12-14-6-4-3-5-7-14/h3-10,13H,11-12,23H2,1-2H3
InChI Key:
JJBCQNLKOWGLRH-UHFFFAOYSA-N
SMILES:
NCc1nc(c(n1Cc1ccccc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.083g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.369g/mol
Monoisotopic Mass:
405.083g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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