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Chemical ID: 4457709
Chemical ID:
4457709
Name [?]:
2-[(4-methoxyphenyl)methylamino]-4,4-dimethyl-6-oxo-N-phenyl-cyclohexene-1-carbothioamide
SMILES [?]:
CC1(CC(=C(C(=O)C1)C(=S)Nc2ccccc2)NCc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C23H26N2O2S/c1-23(2)13-19(24-15-16-9-11-18(27-3)12-10-16)21(20(26)14-23)22(28)25-17-7-5-4-6-8-17/h4-12,24H,13-15H2,1-3H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,15,14,16,13,17,21,25,22,24,3,8,19,20,12,23,4,6,5,9,2,18,11,7,26,10/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCOCCSNCCCCCCNCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s4;s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3887 |
Area: | 616.401 |
Solvation: | -4.02129 |
Coulombic: | -40.4977 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.531 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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