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2029-14-3 | Phenol, 2,4-dinitro-, compd. with 2-benzyl-2-thiopseudourea (1:1) (8CI)
CAS No: 2029-14-3 Catalog No: AG0028JF MDL No:
Product Description
Catalog Number:
AG0028JF
Chemical Name:
Phenol, 2,4-dinitro-, compd. with 2-benzyl-2-thiopseudourea (1:1) (8CI)
CAS Number:
2029-14-3
Molecular Formula:
C14H14N4O5S
Molecular Weight:
350.3498
IUPAC Name:
benzyl carbamimidothioate;2,4-dinitrophenol
InChI:
InChI=1S/C8H10N2S.C6H4N2O5/c9-8(10)11-6-7-4-2-1-3-5-7;9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-5H,6H2,(H3,9,10);1-3,9H
InChI Key:
GTCZTZAHXDDGPQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O.NC(=N)SCc1ccccc1
NSC Number:
35401
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.068g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
350.349g/mol
Monoisotopic Mass:
350.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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