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20967-87-7 | Benzoic acid, 3-[(aminothioxomethyl)amino]-, ethyl ester
CAS No: 20967-87-7 Catalog No: AG002KCZ MDL No:MFCD00060449
Product Description
Catalog Number:
AG002KCZ
Chemical Name:
Benzoic acid, 3-[(aminothioxomethyl)amino]-, ethyl ester
CAS Number:
20967-87-7
Molecular Formula:
C10H12N2O2S
Molecular Weight:
224.2795
MDL Number:
MFCD00060449
IUPAC Name:
ethyl 3-(carbamothioylamino)benzoate
InChI:
InChI=1S/C10H12N2O2S/c1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)
InChI Key:
MPPYHEHCRXKCJB-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)NC(=S)N
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.062g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
224.278g/mol
Monoisotopic Mass:
224.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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