Chemical ID: 5640721

Cc1c2c(n(n1)c3ccccc3)sc(n2)C
Chemical ID:
5640721
Name [?]:
3,8-dimethyl-6-phenyl-4-thia-2,6,7-triazabicyclo[3.3.0]octa-2,7,9-triene
SMILES [?]:
Cc1c2c(n(n1)c3ccccc3)sc(n2)C
InChi [?]:
InChI=1/C12H11N3S/c1-8-11-12(16-9(2)13-11)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,10,9,11,8,12,2,14,7,3,4,15,6,5,13/E:(4,5)(6,7)/rA:16nCCCCNNCCCCCCSCNC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;s3d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N3S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.71554
Area:401.621
Solvation:-1.32498
Coulombic:-12.3063
Bond Count [?]
All:18
Single:12
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:229.302
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:2.41
LogP (Chemaxon):2.78

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Descriptor Annotations

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