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Chemical ID: 6175189
Chemical ID:
6175189
Name [?]:
3-(2-ethoxyphenyl)-1-(p-tolylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2ccc(cc2)C)Cc3cccnc3
InChi [?]:
InChI=1/C23H25N3OS/c1-3-27-22-9-5-4-8-21(22)25-23(28)26(17-20-7-6-14-24-15-20)16-19-12-10-18(2)11-13-19/h4-15H,3,16-17H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,21,2,7,6,25,24,8,5,17,19,16,20,26,28,14,22,18,15,23,9,4,11,27,10,13,3,12/E:(10,11)(12,13)/rA:28nCCOCCCCCCNCSNCCCCCCCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8329 |
Area: | 620.317 |
Solvation: | -3.67505 |
Coulombic: | -34.1154 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.2 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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