
 42160-26-9

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1763    0.2575   -0.3446 C   0  0  0  0  0
    2.6523    0.1508   -0.1072 C   0  0  0  0  0
    3.5140    1.2319    0.0197 C   0  0  0  0  0
    5.1327    0.7363    0.2716 S   0  0  0  0  0
    4.7240   -0.9212    0.2318 C   0  0  0  0  0
    3.3687   -1.0946    0.0291 C   0  0  0  0  0
    2.7606   -2.3923   -0.0351 C   0  0  0  0  0
    2.2647   -3.4411   -0.0939 N   0  0  0  0  0
    5.6853   -1.8561    0.3941 N   0  0  0  0  0
    3.2130    2.6669   -0.0119 C   0  0  0  0  0
    3.7396    3.4907   -1.0163 C   0  0  0  0  0
    3.4362    4.8538   -1.0459 C   0  0  0  0  0
    2.6024    5.4043   -0.0741 C   0  0  0  0  0
    2.0714    4.5944    0.9282 C   0  0  0  0  0
    2.3746    3.2314    0.9593 C   0  0  0  0  0
    0.7992   -0.6013   -0.9087 H   0  0  0  0  0
    0.9283    1.1537   -0.9223 H   0  0  0  0  0
    0.6455    0.3025    0.6118 H   0  0  0  0  0
    5.5257   -2.8462    0.2291 H   0  0  0  0  0
    6.6637   -1.5809    0.4077 H   0  0  0  0  0
    4.3869    3.0754   -1.7856 H   0  0  0  0  0
    3.8510    5.4849   -1.8277 H   0  0  0  0  0
    2.3677    6.4655   -0.0971 H   0  0  0  0  0
    1.4233    5.0239    1.6879 H   0  0  0  0  0
    1.9591    2.6138    1.7522 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  3  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
M  END

>  <Chemical Name>
42160-26-9

>  <PubChem CID>
308248

>  <Formula>
C12H10N2S

>  <Molecular Weight>
214.286000

>  <IUPAC Name>
2-amino-4-methyl-5-phenylthiophene-3-carbonitrile

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(SC(=C1C#N)N)C2=CC=CC=C2

>  <Isomeric SMILES>
CC1=C(SC(=C1C#N)N)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C12H10N2S/c1-8-10(7-13)12(14)15-11(8)9-5-3-2-4-6-9/h2-6H,14H2,1H3

>  <InChI Key>
ALTJGNDYZQYJSC-UHFFFAOYSA-N

