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23051-16-3 | Benzoic acid, 4-[(aminothioxomethyl)amino]-, ethyl ester
CAS No: 23051-16-3 Catalog No: AG002M1A MDL No:MFCD00060458
Product Description
Catalog Number:
AG002M1A
Chemical Name:
Benzoic acid, 4-[(aminothioxomethyl)amino]-, ethyl ester
CAS Number:
23051-16-3
Molecular Formula:
C10H12N2O2S
Molecular Weight:
224.2795
MDL Number:
MFCD00060458
IUPAC Name:
ethyl 4-(carbamothioylamino)benzoate
InChI:
InChI=1S/C10H12N2O2S/c1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)
InChI Key:
ZJGHEUYKWKTKCH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)NC(=S)N
NSC Number:
254684
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.062g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
224.278g/mol
Monoisotopic Mass:
224.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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