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Chemical ID: 6828788
Chemical ID:
6828788
Name [?]:
3-(4-ethylphenyl)-1-(p-tolylmethyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
CCc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)C)Cc3ccc[nH+]c3
InChi [?]:
InChI=1/C23H25N3S/c1-3-19-10-12-22(13-11-19)25-23(27)26(17-21-5-4-14-24-15-21)16-20-8-6-18(2)7-9-20/h4-15H,3,16-17H2,1-2H3,(H,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,24,23,16,18,15,19,4,8,5,7,25,27,13,21,17,3,14,22,6,10,26,9,12,11/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCNCSNCCCCCCCCCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N3S+ |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.9063 |
Area: | 603.606 |
Solvation: | -34.9964 |
Coulombic: | -13.1244 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.76 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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