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143851-99-4 | Carbamodithioic acid, benzoyl-, 5-phenyl-1,3,4-oxadiazol-2-yl ester (9CI)
CAS No: 143851-99-4 Catalog No: AG001IHA MDL No:
Product Description
Catalog Number:
AG001IHA
Chemical Name:
Carbamodithioic acid, benzoyl-, 5-phenyl-1,3,4-oxadiazol-2-yl ester (9CI)
CAS Number:
143851-99-4
Molecular Formula:
C16H11N3O2S2
Molecular Weight:
341.4074
IUPAC Name:
(5-phenyl-1,3,4-oxadiazol-2-yl) N-benzoylcarbamodithioate
InChI:
InChI=1S/C16H11N3O2S2/c20-13(11-7-3-1-4-8-11)17-16(22)23-15-19-18-14(21-15)12-9-5-2-6-10-12/h1-10H,(H,17,20,22)
InChI Key:
FBEMHAAMANDXGT-UHFFFAOYSA-N
SMILES:
S=C(NC(=O)c1ccccc1)Sc1nnc(o1)c1ccccc1
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.029g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.403g/mol
Monoisotopic Mass:
341.029g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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