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20614-08-8 | Carbamimidothioic acid, pentyl ester, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 20614-08-8 Catalog No: AG002AJP MDL No:
Product Description
Catalog Number:
AG002AJP
Chemical Name:
Carbamimidothioic acid, pentyl ester, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
20614-08-8
Molecular Formula:
C12H17N5O7S
Molecular Weight:
375.3577
IUPAC Name:
pentyl carbamimidothioate;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.C6H14N2S/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-2-3-4-5-9-6(7)8/h1-2,10H;2-5H2,1H3,(H3,7,8)
InChI Key:
LBJIYKBKJQPEFY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CCCCCSC(=N)N
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.085g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
375.356g/mol
Monoisotopic Mass:
375.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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