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Chemical ID: 7119259
Chemical ID:
7119259
Name [?]:
1-(2,4-dimethoxyphenyl)-3-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(c(c1)OC)NC(=S)NCc2ccc[nH+]c2
InChi [?]:
InChI=1/C15H17N3O2S/c1-19-12-5-6-13(14(8-12)20-2)18-15(21)17-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,18,17,4,5,19,8,21,15,16,3,6,7,12,20,14,11,2,9,13/rA:21nCOCCCCCCOCNCSNCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N3O2S+ |
All Atoms: | 39 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.1124 |
Area: | 510.487 |
Solvation: | -36.8746 |
Coulombic: | -29.4548 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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