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71486-54-9 | 1H-Pyrrole-1-carboxylicacid, 2-(aminothioxomethyl)-, ethyl ester
CAS No: 71486-54-9 Catalog No: AG005HPO MDL No:
Product Description
Catalog Number:
AG005HPO
Chemical Name:
1H-Pyrrole-1-carboxylicacid, 2-(aminothioxomethyl)-, ethyl ester
CAS Number:
71486-54-9
Molecular Formula:
C8H10N2O2S
Molecular Weight:
198.2422
IUPAC Name:
ethyl 2-carbamothioylpyrrole-1-carboxylate
InChI:
InChI=1S/C8H10N2O2S/c1-2-12-8(11)10-5-3-4-6(10)7(9)13/h3-5H,2H2,1H3,(H2,9,13)
InChI Key:
ZLXMVEDAFOUTEA-UHFFFAOYSA-N
SMILES:
CCOC(=O)n1cccc1C(=S)N
EC Number:
275-527-4
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.046g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.24g/mol
Monoisotopic Mass:
198.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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