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89069-96-5 | Carbamimidothioic acid, (3-methylphenyl)-, methyl ester
CAS No: 89069-96-5 Catalog No: AG0040OS MDL No:
Product Description
Catalog Number:
AG0040OS
Chemical Name:
Carbamimidothioic acid, (3-methylphenyl)-, methyl ester
CAS Number:
89069-96-5
Molecular Formula:
C9H12N2S
Molecular Weight:
180.2700
IUPAC Name:
methyl N'-(3-methylphenyl)carbamimidothioate
InChI:
InChI=1S/C9H12N2S/c1-7-4-3-5-8(6-7)11-9(10)12-2/h3-6H,1-2H3,(H2,10,11)
InChI Key:
YFENBLMLTLQPOH-UHFFFAOYSA-N
SMILES:
CSC(=N)Nc1cccc(c1)C
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.072g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.269g/mol
Monoisotopic Mass:
180.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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