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Chemical ID: 6175382
Chemical ID:
6175382
Name [?]:
3-(3-methoxyphenyl)-1-(m-tolylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(Cc2cccnc2)C(=S)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C22H23N3OS/c1-17-6-3-7-18(12-17)15-25(16-19-8-5-11-23-14-19)22(27)24-20-9-4-10-21(13-20)26-2/h3-14H,15-16H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,27,4,22,13,3,5,12,21,23,14,7,25,16,8,10,2,6,11,20,24,17,15,19,9,26,18/rA:27nCCCCCCCCNCCCCCNCCSNCCCCCCOC/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;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1061 |
Area: | 593.054 |
Solvation: | -3.72023 |
Coulombic: | -33.1849 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.504 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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