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Chemical ID: 6175386
Chemical ID:
6175386
Name [?]:
3-(3-methoxyphenyl)-1-(3-pyridylmethyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccncc2)Cc3cccnc3
InChi [?]:
InChI=1/C20H20N4OS/c1-25-19-6-2-5-18(12-19)23-20(26)24(14-16-7-10-21-11-8-16)15-17-4-3-9-22-13-17/h2-13H,14-15H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,5,23,22,6,4,15,19,24,16,18,8,26,13,20,14,21,7,3,10,17,25,9,12,2,11/E:(7,8)(10,11)/rA:26nCOCCCCCCNCSNCCCCNCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82432 |
Area: | 572.22 |
Solvation: | -4.48118 |
Coulombic: | -35.9359 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 364.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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