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87998-77-4 | Benzoic acid, 4-[[[[(2-methylphenoxy)acetyl]amino]thioxomethyl]amino]-
CAS No: 87998-77-4 Catalog No: AG004NYG MDL No:
Product Description
Catalog Number:
AG004NYG
Chemical Name:
Benzoic acid, 4-[[[[(2-methylphenoxy)acetyl]amino]thioxomethyl]amino]-
CAS Number:
87998-77-4
Molecular Formula:
C17H16N2O4S
Molecular Weight:
344.3849
IUPAC Name:
4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
InChI:
InChI=1S/C17H16N2O4S/c1-11-4-2-3-5-14(11)23-10-15(20)19-17(24)18-13-8-6-12(7-9-13)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,24)
InChI Key:
FEJMDVAGWKKSSC-UHFFFAOYSA-N
SMILES:
O=C(NC(=S)Nc1ccc(cc1)C(=O)O)COc1ccccc1C
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.083g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
344.385g/mol
Monoisotopic Mass:
344.083g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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