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Home > Nitro Compounds > 127779-17-3
127779-17-3 | Thiourea, N-cyano-N'-(4-nitrophenyl)-
CAS No: 127779-17-3 Catalog No: AG000XEE MDL No:
Product Description
Catalog Number:
AG000XEE
Chemical Name:
Thiourea, N-cyano-N'-(4-nitrophenyl)-
CAS Number:
127779-17-3
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
IUPAC Name:
1-cyano-3-(4-nitrophenyl)thiourea
InChI:
InChI=1S/C8H6N4O2S/c9-5-10-8(15)11-6-1-3-7(4-2-6)12(13)14/h1-4H,(H2,10,11,15)
InChI Key:
PVIKCPCKSSSIBU-UHFFFAOYSA-N
SMILES:
N#CNC(=S)Nc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.222g/mol
Monoisotopic Mass:
222.021g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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