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Chemical ID: 4870950
Chemical ID:
4870950
Name [?]:
3-cyclohexyl-6-(p-tolyl)-2-thia-4,5,7,8-tetrazabicyclo[3.3.0]octa-3,6,8-triene
SMILES [?]:
Cc1ccc(cc1)c2nnc3n2nc(s3)C4CCCCC4
InChi [?]:
InChI=1/C16H18N4S/c1-11-7-9-12(10-8-11)14-17-18-16-20(14)19-15(21-16)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,3,7,4,6,2,5,16,8,14,11,9,10,13,12,15/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCCNNCNNCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;d13;s11s14;s14;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3304 |
Area: | 489.771 |
Solvation: | -0.913865 |
Coulombic: | -14.7111 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.7 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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