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1222-20-4 | Benzoic acid, 2-[[(phenylamino)thioxomethyl]amino]-
CAS No: 1222-20-4 Catalog No: AG0016XM MDL No:
Product Description
Catalog Number:
AG0016XM
Chemical Name:
Benzoic acid, 2-[[(phenylamino)thioxomethyl]amino]-
CAS Number:
1222-20-4
Molecular Formula:
C14H12N2O2S
Molecular Weight:
272.3223
IUPAC Name:
2-(phenylcarbamothioylamino)benzoic acid
InChI:
InChI=1S/C14H12N2O2S/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19)
InChI Key:
DMGXHAJMRPAATB-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccccc1C(=O)O)Nc1ccccc1
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.062g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
272.322g/mol
Monoisotopic Mass:
272.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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