ChemDB: Chemical Search
Download
Chemical ID: 7173271
Chemical ID:
7173271
Name [?]:
3-(5-fluoro-2-methyl-phenyl)-1-[1-(o-tolylmethyl)pyrazol-4-yl]-thiourea
SMILES [?]:
Cc1ccccc1Cn2cc(cn2)NC(=S)Nc3cc(ccc3C)F
InChi [?]:
InChI=1/C19H19FN4S/c1-13-5-3-4-6-15(13)11-24-12-17(10-21-24)22-19(25)23-18-9-16(20)8-7-14(18)2/h3-10,12H,11H2,1-2H3,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,4,5,3,6,22,21,19,12,8,10,2,23,7,20,11,18,15,25,13,14,17,9,16/rA:25nCCCCCCCCNCCCNNCSNCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19FN4S |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5293 |
Area: | 552.801 |
Solvation: | -3.29073 |
Coulombic: | -32.8731 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.446 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.71 |
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 |
---|