ChemDB: Chemical Search
Download
Chemical ID: 4504224
Chemical ID:
4504224
Name [?]:
2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-prop-2-enethioamide
SMILES [?]:
Cc1cc(c(c(c1)C=C(C#N)C(=S)N)C)Cn2ccc(n2)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N4S/c1-10-5-12(7-13(8-21)16(22)25)11(2)14(6-10)9-24-4-3-15(23-24)17(18,19)20/h3-7H,9H2,1-2H3,(H2,22,25)
InChi Info:
AuxInfo=1/1/N:1,15,19,18,7,3,8,10,16,2,5,6,9,4,20,12,22,23,24,25,11,14,21,17,13/E:(18,19,20)/rA:25nCCCCCCCCCCNCSNCCNCCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;t10;s9;d12;s12;s5;s4;s16;s17;d18;s19;s17d20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3N4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6499 |
Area: | 546.778 |
Solvation: | -3.01955 |
Coulombic: | -45.1251 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.14 |
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 |
---|