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Home > Fluorides > 247565-46-4
247565-46-4 | 4,4,4-Trifluoro-2-(isothioureido-thiophen-3-yl-methyl)-3-oxo-butyric acid ethyl ester
CAS No: 247565-46-4 Catalog No: AG01F3GI MDL No:
Product Description
Catalog Number:
AG01F3GI
Chemical Name:
4,4,4-Trifluoro-2-(isothioureido-thiophen-3-yl-methyl)-3-oxo-butyric acid ethyl ester
CAS Number:
247565-46-4
Molecular Formula:
C12H13F3N2O3S2
Molecular Weight:
354.3684
IUPAC Name:
ethyl 2-[(carbamothioylamino)-thiophen-3-ylmethyl]-4,4,4-trifluoro-3-oxobutanoate
InChI:
InChI=1S/C12H13F3N2O3S2/c1-2-20-10(19)7(9(18)12(13,14)15)8(17-11(16)21)6-3-4-22-5-6/h3-5,7-8H,2H2,1H3,(H3,16,17,21)
InChI Key:
KJHDTGFPBYGSCW-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)C(F)(F)F)C(c1ccsc1)NC(=N)S
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.032g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
354.362g/mol
Monoisotopic Mass:
354.032g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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