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114171-16-3 | Benzamide, N-[(hexahydro-1H-azepin-1-yl)thioxomethyl]-4-methoxy-
CAS No: 114171-16-3 Catalog No: AG000APZ MDL No:
Product Description
Catalog Number:
AG000APZ
Chemical Name:
Benzamide, N-[(hexahydro-1H-azepin-1-yl)thioxomethyl]-4-methoxy-
CAS Number:
114171-16-3
Molecular Formula:
C15H20N2O2S
Molecular Weight:
292.3965
IUPAC Name:
N-(azepane-1-carbothioyl)-4-methoxybenzamide
InChI:
InChI=1S/C15H20N2O2S/c1-19-13-8-6-12(7-9-13)14(18)16-15(20)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,16,18,20)
InChI Key:
BXJDOJCPEBMCNU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)NC(=S)N1CCCCCC1
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.125g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
292.397g/mol
Monoisotopic Mass:
292.125g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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