Chemical ID: 7119259

COc1ccc(c(c1)OC)NC(=S)NCc2ccc[nH+]c2
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

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