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1223-21-8 | Benzoic acid, 3-[[(phenylamino)thioxomethyl]amino]-
CAS No: 1223-21-8 Catalog No: AG00172S MDL No:
Product Description
Catalog Number:
AG00172S
Chemical Name:
Benzoic acid, 3-[[(phenylamino)thioxomethyl]amino]-
CAS Number:
1223-21-8
Molecular Formula:
C14H12N2O2S
Molecular Weight:
272.3223
IUPAC Name:
3-(phenylcarbamothioylamino)benzoic acid
InChI:
InChI=1S/C14H12N2O2S/c17-13(18)10-5-4-8-12(9-10)16-14(19)15-11-6-2-1-3-7-11/h1-9H,(H,17,18)(H2,15,16,19)
InChI Key:
ALYXWVGLKMCPLO-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccccc1)Nc1cccc(c1)C(=O)O
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:
3.3
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