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Chemical ID: 6175696
Chemical ID:
6175696
Name [?]:
3-(4-ethoxyphenyl)-1-(3-pyridylmethyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2ccncc2)Cc3cccnc3
InChi [?]:
InChI=1/C21H22N4OS/c1-2-26-20-7-5-19(6-8-20)24-21(27)25(15-17-9-12-22-13-10-17)16-18-4-3-11-23-14-18/h3-14H,2,15-16H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,6,8,5,9,16,20,25,17,19,27,14,21,15,22,7,4,11,18,26,10,13,3,12/E:(5,6)(7,8)(9,10)(12,13)/rA:27nCCOCCCCCCNCSNCCCCNCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6045 |
Area: | 598.548 |
Solvation: | -4.35918 |
Coulombic: | -36.1237 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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