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139425-76-6 | Carbamothioic acid, diethyl-, S-(benzo[b]thien-2-ylmethyl) ester (9CI)
CAS No: 139425-76-6 Catalog No: AG001AZN MDL No:
Product Description
Catalog Number:
AG001AZN
Chemical Name:
Carbamothioic acid, diethyl-, S-(benzo[b]thien-2-ylmethyl) ester (9CI)
CAS Number:
139425-76-6
Molecular Formula:
C14H17NOS2
Molecular Weight:
279.4209
IUPAC Name:
S-(1-benzothiophen-2-ylmethyl) N,N-diethylcarbamothioate
InChI:
InChI=1S/C14H17NOS2/c1-3-15(4-2)14(16)17-10-12-9-11-7-5-6-8-13(11)18-12/h5-9H,3-4,10H2,1-2H3
InChI Key:
XWMCBKPLPQCFJB-UHFFFAOYSA-N
SMILES:
CCN(C(=O)SCc1cc2c(s1)cccc2)CC
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.416g/mol
Monoisotopic Mass:
279.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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