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Chemical ID: 6290363
Chemical ID:
6290363
Name [?]:
3-(2-methoxy-4-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(o-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)OC)Cc3ccccc3C
InChi [?]:
InChI=1/C25H28N2O2S/c1-18-9-14-23(24(15-18)29-4)26-25(30)27(17-21-8-6-5-7-19(21)2)16-20-10-12-22(28-3)13-11-20/h5-15H,16-17H2,1-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,22,9,27,26,28,25,3,16,20,17,19,4,7,14,23,2,29,15,24,18,5,6,11,10,13,21,8,12/E:(10,11)(12,13)/rA:30nCCCCCCCOCNCSNCCCCCCCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9081 |
Area: | 653.318 |
Solvation: | -4.42491 |
Coulombic: | -37.2432 |
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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