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Chemical ID: 6290522
Chemical ID:
6290522
Name [?]:
3-(2-methoxy-5-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(Cc2ccc(cc2)OC)C(=S)Nc3cc(ccc3OC)C
InChi [?]:
InChI=1/C25H28N2O2S/c1-18-5-8-20(9-6-18)16-27(17-21-10-12-22(28-3)13-11-21)25(30)26-23-15-19(2)7-14-24(23)29-4/h5-15H,16-17H2,1-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,18,29,3,7,25,4,6,12,16,13,15,26,23,8,10,2,24,5,11,14,22,27,19,21,9,17,28,20/E:(5,6)(8,9)(10,11)(12,13)/rA:30nCCCCCCCCNCCCCCCCOCCSNCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.959 |
Area: | 656.414 |
Solvation: | -4.45136 |
Coulombic: | -37.0649 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.38 |
LogP (Chemaxon): | 6.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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