Chemical ID: 4870950

Cc1ccc(cc1)c2nnc3n2nc(s3)C4CCCCC4
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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