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20614-10-2 | Carbamimidothioic acid, phenylmethyl ester, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 20614-10-2 Catalog No: AG002AJO MDL No:
Product Description
Catalog Number:
AG002AJO
Chemical Name:
Carbamimidothioic acid, phenylmethyl ester, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
20614-10-2
Molecular Formula:
C14H13N5O7S
Molecular Weight:
395.3473
IUPAC Name:
benzyl carbamimidothioate;2,4,6-trinitrophenol
InChI:
InChI=1S/C8H10N2S.C6H3N3O7/c9-8(10)11-6-7-4-2-1-3-5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,6H2,(H3,9,10);1-2,10H
InChI Key:
ABQUNZOFJBBBIA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NC(=N)SCc1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.054g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
395.346g/mol
Monoisotopic Mass:
395.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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