Home Halogens methyl 3-bromo-4-(carbamothioylamino)benzoate

methyl 3-bromo-4-(carbamothioylamino)benzoate

CAS No.:
2138055-83-9
Catalog Number:
AG01EIRB
Molecular Formula:
C9H9BrN2O2S
Molecular Weight:
289.1490
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Product Description
Catalog Number:
AG01EIRB
Chemical Name:
methyl 3-bromo-4-(carbamothioylamino)benzoate
CAS Number:
2138055-83-9
Molecular Formula:
C9H9BrN2O2S
Molecular Weight:
289.1490
MDL Number:
MFCD31559252
IUPAC Name:
methyl 3-bromo-4-(carbamothioylamino)benzoate
InChI:
InChI=1S/C9H9BrN2O2S/c1-14-8(13)5-2-3-7(6(10)4-5)12-9(11)15/h2-4H,1H3,(H3,11,12,15)
InChI Key:
DVPJPJHHEBINFG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)NC(=S)N
Properties
Complexity:
263  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.957g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
289.147g/mol
Monoisotopic Mass:
287.957g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties