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Chemical ID: 6175416
Chemical ID:
6175416
Name [?]:
3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2cccc(c2)OC)C(=S)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C24H26N2O3S/c1-27-21-12-10-18(11-13-21)16-26(17-19-6-4-8-22(14-19)28-2)24(30)25-20-7-5-9-23(15-20)29-3/h4-15H,16-17H2,1-3H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,19,30,14,25,13,24,15,26,5,7,4,8,17,28,9,11,6,12,23,3,16,27,20,22,10,2,18,29,21/E:(10,11)(12,13)/rA:30nCOCCCCCCCNCCCCCCCOCCSNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s10;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2309 |
Area: | 645.37 |
Solvation: | -5.90336 |
Coulombic: | -42.9849 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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