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Chemical ID: 6290681
Chemical ID:
6290681
Name [?]:
3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(4-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3OC)OC
InChi [?]:
InChI=1/C23H25N3O3S/c1-27-19-6-4-17(5-7-19)15-26(16-18-10-12-24-13-11-18)23(30)25-21-9-8-20(28-2)14-22(21)29-3/h4-14H,15-16H2,1-3H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,30,28,5,7,4,8,23,22,13,17,14,16,25,9,11,6,12,3,24,21,26,18,15,20,10,2,29,27,19/E:(4,5)(6,7)(10,11)(12,13)/rA:30nCOCCCCCCCNCCCCNCCCSNCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0165 |
Area: | 647.828 |
Solvation: | -6.17923 |
Coulombic: | -46.3833 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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