Chemical ID: 4645364

Cc1cccc(c1)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
Chemical ID:
4645364
Name [?]:
4,9-diamino-3-cyano-N-(m-tolyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1cccc(c1)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C16H13N5OS/c1-8-3-2-4-10(5-8)20-15(22)13-12(18)11-6-9(7-17)14(19)21-16(11)23-13/h2-6H,18H2,1H3,(H2,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,14,21,2,15,6,13,12,11,16,9,18,22,23,20,8,17,10,19/rA:23nCCCCCCCNCOCCCCCCNCSNCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s15;t21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N5OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.4286
Area:521.389
Solvation:-2.60608
Coulombic:-63.4858
Bond Count [?]
All:25
Single:16
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:323.374
H-Bond Donors:5
H-Bond Acceptors:5
XLogP:2.63
LogP (Chemaxon):3.08

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