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4728-27-2 | 1,3-benzoxazole-2-carbothioamide
CAS No: 4728-27-2 Catalog No: AG01E71I MDL No:MFCD20698063
Product Description
Catalog Number:
AG01E71I
Chemical Name:
1,3-benzoxazole-2-carbothioamide
CAS Number:
4728-27-2
Molecular Formula:
C8H6N2OS
Molecular Weight:
178.2110
MDL Number:
MFCD20698063
IUPAC Name:
1,3-benzoxazole-2-carbothioamide
InChI:
InChI=1S/C8H6N2OS/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H2,9,12)
InChI Key:
KYXMYOBSPMTLNF-UHFFFAOYSA-N
SMILES:
NC(=S)c1nc2c(o1)cccc2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.209g/mol
Monoisotopic Mass:
178.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
84.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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