
 imetit

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.3393    0.0734   -1.0883 C   0  0  0  0  0
   -0.4875    0.9727   -0.0543 C   0  0  0  0  0
   -0.2400    0.2396    1.0805 N   0  0  0  0  0
    0.0265   -1.0425    0.6937 C   0  0  0  0  0
   -0.0253   -1.1720   -0.6109 N   0  0  0  0  0
   -0.8338    2.4215   -0.0340 C   0  0  0  0  0
   -2.3448    2.6272    0.0744 C   0  0  0  0  0
   -2.7359    4.4013    0.1870 S   0  0  0  0  0
   -4.4559    4.2568    0.3161 C   0  0  0  0  0
   -4.9968    4.1814    1.4758 N   0  0  0  0  0
   -5.1618    4.2575   -0.8304 N   0  0  0  0  0
   -0.4460    0.2545   -2.1506 H   0  0  0  0  0
   -0.2534    0.5770    2.0334 H   0  0  0  0  0
    0.2498   -1.8299    1.4013 H   0  0  0  0  0
   -0.4536    2.8911   -0.9504 H   0  0  0  0  0
   -0.3188    2.9018    0.8080 H   0  0  0  0  0
   -2.7354    2.1228    0.9656 H   0  0  0  0  0
   -2.8513    2.2014   -0.7992 H   0  0  0  0  0
   -4.2416    4.2262    2.1682 H   0  0  0  0  0
   -4.7404    4.7803   -1.5874 H   0  0  0  0  0
   -6.1410    4.4696   -0.6768 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
M  END

>  <Chemical Name>
imetit

>  <PubChem CID>
3692

>  <Formula>
C6H10N4S

>  <Molecular Weight>
170.234000

>  <IUPAC Name>
2-(1H-imidazol-5-yl)ethyl carbamimidothioate

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=C(NC=N1)CCSC(=N)N

>  <Isomeric SMILES>
C1=C(NC=N1)CCSC(=N)N

>  <InChI Std. ID>
InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)

>  <InChI Key>
PEHSVUKQDJULKE-UHFFFAOYSA-N

