Home Other Building Blocks 3-carbamothioylbenzoic acid

3-carbamothioylbenzoic acid

CAS No.:
35195-77-8
Catalog Number:
AG019NAS
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
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Product Description
Catalog Number:
AG019NAS
Chemical Name:
3-carbamothioylbenzoic acid
CAS Number:
35195-77-8
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
MDL Number:
MFCD11505522
IUPAC Name:
3-carbamothioylbenzoic acid
InChI:
InChI=1S/C8H7NO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4H,(H2,9,12)(H,10,11)
InChI Key:
YNHKKSMYDIEQKY-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)C(=S)N
Properties
Complexity:
205  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Properties