Chemical ID: 5511152

Cc1ccccc1N2C(=C(C(=O)NC23CCCCCC3)C#N)S
Chemical ID:
5511152
Name [?]:
5-(o-tolyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
Cc1ccccc1N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C18H21N3OS/c1-13-8-4-5-9-15(13)21-17(23)14(12-19)16(22)20-18(21)10-6-2-3-7-11-18/h4-5,8-9,23H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,17,18,4,5,16,19,3,6,15,20,21,2,10,7,11,9,14,22,13,8,12,23/E:(2,3)(6,7)(10,11)/rA:23nCCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;s8s13;s14;s15;s16;s17;s18;s14s19;s10;t21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.1589
Area:484.167
Solvation:-1.9453
Coulombic:-34.6188
Bond Count [?]
All:25
Single:19
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:327.445
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.54
LogP (Chemaxon):4.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue