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Chemical ID: 6175379
Chemical ID:
6175379
Name [?]:
1-[(2-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1CN(Cc2cccnc2)C(=S)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C23H25N3O2S/c1-3-28-22-12-5-4-9-19(22)17-26(16-18-8-7-13-24-15-18)23(29)25-20-10-6-11-21(14-20)27-2/h4-15H,3,16-17H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,7,6,24,15,14,8,23,25,5,16,27,18,12,10,13,9,22,26,4,19,17,21,11,28,3,20/rA:29nCCOCCCCCCCNCCCCCNCCSNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9142 |
Area: | 619.361 |
Solvation: | -4.56984 |
Coulombic: | -40.4222 |
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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