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Home > Indoles and Oxindole > 1049785-01-4
1049785-01-4 | 1-(3-METHYLBENZYL)-1H-INDOL-3-YL IMIDOTHIOCARBAMATE HYDROIODIDE
CAS No: 1049785-01-4 Catalog No: AG01AQYO MDL No:MFCD04440715
Product Description
Catalog Number:
AG01AQYO
Chemical Name:
1-(3-METHYLBENZYL)-1H-INDOL-3-YL IMIDOTHIOCARBAMATE HYDROIODIDE
CAS Number:
1049785-01-4
Molecular Formula:
C17H18IN3S
Molecular Weight:
423.3144
MDL Number:
MFCD04440715
IUPAC Name:
[1-[(3-methylphenyl)methyl]indol-3-yl] carbamimidothioate;hydroiodide
InChI:
InChI=1S/C17H17N3S.HI/c1-12-5-4-6-13(9-12)10-20-11-16(21-17(18)19)14-7-2-3-8-15(14)20;/h2-9,11H,10H2,1H3,(H3,18,19);1H
InChI Key:
FIBGLSPIZOOWQC-UHFFFAOYSA-N
SMILES:
NC(=N)Sc1cn(c2c1cccc2)Cc1cccc(c1)C.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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