Chemical ID: 4594973

Cc1cc(nc(c1C#N)SCC(=O)C23CC4CC(C2)CC(C4)C3)C
Chemical ID:
4594973
Name [?]:
2-[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc(nc(c1C#N)SCC(=O)C23CC4CC(C2)CC(C4)C3)C
InChi [?]:
InChI=1/C20H24N2OS/c1-12-3-13(2)22-19(17(12)10-21)24-11-18(23)20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,17,20,22,19,15,23,8,11,2,4,18,16,21,7,12,6,14,9,5,13,10/E:(4,5,6)(7,8,9)(14,15,16)/rA:24nCCCCNCCCNSCCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24N2OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.6492
Area:533.799
Solvation:-2.69582
Coulombic:-16.9046
Bond Count [?]
All:27
Single:22
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:340.483
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.42
LogP (Chemaxon):4.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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