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113419-40-2 | 1,3,5-Hexatriene-1-sulfonic acid, compd. with phenylmethyl carbamimidothioate (1:?)
CAS No: 113419-40-2 Catalog No: AG0008IL MDL No:
Product Description
Catalog Number:
AG0008IL
Chemical Name:
1,3,5-Hexatriene-1-sulfonic acid, compd. with phenylmethyl carbamimidothioate (1:?)
CAS Number:
113419-40-2
Molecular Formula:
C14H18N2O3S2
Molecular Weight:
326.4343
IUPAC Name:
benzylthiourea;hexa-1,3,5-triene-1-sulfonic acid
InChI:
InChI=1S/C8H10N2S.C6H8O3S/c9-8(11)10-6-7-4-2-1-3-5-7;1-2-3-4-5-6-10(7,8)9/h1-5H,6H2,(H3,9,10,11);2-6H,1H2,(H,7,8,9)
InChI Key:
YCMLPSKJBBCAKH-UHFFFAOYSA-N
SMILES:
NC(=N)SCc1ccccc1.C=CC=CC=CS(=O)(=O)O
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.076g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
326.429g/mol
Monoisotopic Mass:
326.076g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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