Chemical ID: 4457709

CC1(CC(=C(C(=O)C1)C(=S)Nc2ccccc2)NCc3ccc(cc3)OC)C
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

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Descriptor Annotations

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