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1142-29-6 | Benzoic acid, 4-[[(2-propen-1-ylamino)thioxomethyl]amino]-
CAS No: 1142-29-6 Catalog No: AG000ASN MDL No:
Product Description
Catalog Number:
AG000ASN
Chemical Name:
Benzoic acid, 4-[[(2-propen-1-ylamino)thioxomethyl]amino]-
CAS Number:
1142-29-6
Molecular Formula:
C11H12N2O2S
Molecular Weight:
236.2902
IUPAC Name:
4-(prop-2-enylcarbamothioylamino)benzoic acid
InChI:
InChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16)
InChI Key:
GYUVRZXGVDBGSA-UHFFFAOYSA-N
SMILES:
C=CCNC(=S)Nc1ccc(cc1)C(=O)O
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.062g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
236.289g/mol
Monoisotopic Mass:
236.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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