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101517-04-8 | Guanidine, N-(1,1-dimethylethyl)-N'-2-thiazolyl-, (2Z)-2-butenedioate (1:1)
CAS No: 101517-04-8 Catalog No: AG0004OT MDL No:
Product Description
Catalog Number:
AG0004OT
Chemical Name:
Guanidine, N-(1,1-dimethylethyl)-N'-2-thiazolyl-, (2Z)-2-butenedioate (1:1)
CAS Number:
101517-04-8
Molecular Formula:
C12H18N4O4S
Molecular Weight:
314.3607
IUPAC Name:
but-2-enedioic acid;2-tert-butyl-1-(1,3-thiazol-2-yl)guanidine
InChI:
InChI=1S/C8H14N4S.C4H4O4/c1-8(2,3)12-6(9)11-7-10-4-5-13-7;5-3(6)1-2-4(7)8/h4-5H,1-3H3,(H3,9,10,11,12);1-2H,(H,5,6)(H,7,8)
InChI Key:
JEVGNIRVLJOKHE-UHFFFAOYSA-N
SMILES:
N=C(NC(C)(C)C)Nc1nccs1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
314.36g/mol
Monoisotopic Mass:
314.105g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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