Chemical ID: 5501623

COc1ccc(cc1)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
Chemical ID:
5501623
Name [?]:
5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
COc1ccc(cc1)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C18H21N3O2S/c1-23-14-8-6-13(7-9-14)21-17(24)15(12-19)16(22)20-18(21)10-4-2-3-5-11-18/h6-9,24H,2-5,10-11H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,5,7,4,8,16,21,22,6,3,11,12,10,15,23,14,9,13,2,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:24nCOCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s19;s15s20;s11;t22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21N3O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.44277
Area:511.937
Solvation:-3.35565
Coulombic:-40.8173
Bond Count [?]
All:26
Single:20
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:343.444
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.23
LogP (Chemaxon):4.18

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