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Chemical ID: 6290479
Chemical ID:
6290479
Name [?]:
3-(2-methoxy-5-methyl-phenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2cccc(c2)OC)Cc3cccnc3)OC
InChi [?]:
InChI=1/C23H25N3O2S/c1-17-9-10-22(28-3)21(12-17)25-23(29)26(16-19-7-5-11-24-14-19)15-18-6-4-8-20(13-18)27-2/h4-14H,15-16H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,20,29,15,24,14,23,16,3,4,25,7,18,27,12,21,2,13,22,17,6,5,9,26,8,11,19,28,10/rA:29nCCCCCCCNCSNCCCCCCCOCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s11;s21;s22;d23;s24;d25;d22s26;s5;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7577 |
Area: | 631.451 |
Solvation: | -5.02856 |
Coulombic: | -40.2211 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.53 |
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.
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