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Chemical ID: 6290640
Chemical ID:
6290640
Name [?]:
3-(2,4-dimethoxyphenyl)-1-(m-tolylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3OC)OC
InChi [?]:
InChI=1/C23H25N3O2S/c1-17-6-4-7-18(12-17)15-26(16-19-8-5-11-24-14-19)23(29)25-21-10-9-20(27-2)13-22(21)28-3/h4-14H,15-16H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,27,4,13,3,5,12,22,21,14,7,24,16,8,10,2,6,11,23,20,25,17,15,19,9,28,26,18/rA:29nCCCCCCCCNCCCCCNCCSNCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9981 |
Area: | 633.527 |
Solvation: | -4.84009 |
Coulombic: | -40.0485 |
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
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