Chemical ID: 5049972

CC(C)c1c(c(nc2c1c(c(s2)C(=O)N)N)N)C#N
Chemical ID:
5049972
Name [?]:
3,7-diamino-4-cyano-5-isopropyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
CC(C)c1c(c(nc2c1c(c(s2)C(=O)N)N)N)C#N
InChi [?]:
InChI=1/C12H13N5OS/c1-4(2)6-5(3-13)10(15)17-12-7(6)8(14)9(19-12)11(16)18/h4H,14H2,1-2H3,(H2,15,17)(H2,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,18,2,5,4,9,10,11,6,13,8,19,16,17,15,7,14,12/E:(1,2)/rA:19nCCCCCCNCCCCSCONNNCN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s8s11;s11;d13;s13;s10;s6;s5;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13N5OS
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.57027
Area:429.569
Solvation:-2.16896
Coulombic:-67.8655
Bond Count [?]
All:20
Single:14
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:275.331
H-Bond Donors:6
H-Bond Acceptors:5
XLogP:1.51
LogP (Chemaxon):1.4

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Descriptor Annotations

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