Chemical ID: 5527245

Cc1ccc(cc1C)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
Chemical ID:
5527245
Name [?]:
5-(3,4-dimethylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1C)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C19H23N3OS/c1-13-7-8-15(11-14(13)2)22-18(24)16(12-20)17(23)21-19(22)9-5-3-4-6-10-19/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,8,18,19,17,20,3,4,16,21,6,22,2,7,5,11,12,10,15,23,14,9,13,24/E:(3,4)(5,6)(9,10)/rA:24nCCCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s19;s15s20;s11;t22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23N3OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.9137
Area:516.093
Solvation:-1.9886
Coulombic:-34.3056
Bond Count [?]
All:26
Single:20
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:341.472
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.19
LogP (Chemaxon):5.37

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Descriptor Annotations

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