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1052404-70-2 | 1-(2-Methylbenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide
CAS No: 1052404-70-2 Catalog No: AG01AQYQ MDL No:MFCD04440716
Product Description
Catalog Number:
AG01AQYQ
Chemical Name:
1-(2-Methylbenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide
CAS Number:
1052404-70-2
Molecular Formula:
C17H18IN3S
Molecular Weight:
423.3144
MDL Number:
MFCD04440716
IUPAC Name:
[1-[(2-methylphenyl)methyl]indol-3-yl] carbamimidothioate;hydroiodide
InChI:
InChI=1S/C17H17N3S.HI/c1-12-6-2-3-7-13(12)10-20-11-16(21-17(18)19)14-8-4-5-9-15(14)20;/h2-9,11H,10H2,1H3,(H3,18,19);1H
InChI Key:
XCOCHQHVHAHUSZ-UHFFFAOYSA-N
SMILES:
NC(=N)Sc1cn(c2c1cccc2)Cc1ccccc1C.I
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.027g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
423.316g/mol
Monoisotopic Mass:
423.027g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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