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Chemical ID: 6175184
Chemical ID:
6175184
Name [?]:
3-(2-ethoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2cccc(c2)OC)Cc3cccnc3
InChi [?]:
InChI=1/C23H25N3O2S/c1-3-28-22-12-5-4-11-21(22)25-23(29)26(17-19-9-7-13-24-15-19)16-18-8-6-10-20(14-18)27-2/h4-15H,3,16-17H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,22,2,7,6,17,26,16,25,18,8,5,27,20,29,14,23,15,24,19,9,4,11,28,10,13,21,3,12/rA:29nCCOCCCCCCNCSNCCCCCCCOCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s13;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9473 |
Area: | 635.715 |
Solvation: | -4.94554 |
Coulombic: | -40.6982 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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