ChemDB: Chemical Search
Download
Chemical ID: 4405056
Chemical ID:
4405056
Name [?]:
1-(3,5-dimethoxyphenyl)-3-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1cc(cc(c1)OC)NC(=S)NCc2cccnc2
InChi [?]:
InChI=1/C15H17N3O2S/c1-19-13-6-12(7-14(8-13)20-2)18-15(21)17-10-11-4-3-5-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)
InChi Info:
AuxInfo=1/1/N:1,10,18,17,19,4,6,8,21,15,16,5,3,7,12,20,14,11,2,9,13/E:(1,2)(6,7)(13,14)(19,20)/rA:21nCOCCCCCCOCNCSNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19091 |
Area: | 507.134 |
Solvation: | -4.48743 |
Coulombic: | -42.5677 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|