ChemDB: Chemical Search
Download
Chemical ID: 4736049
Chemical ID:
4736049
Name [?]:
3-chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILES [?]:
c1c(cnc(c1Cl)C(=S)N)C(F)(F)F
InChi [?]:
InChI=1/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,5,8,11,7,12,13,14,10,4,9/E:(9,10,11)/rA:14nCCCNCCClCSNCFFF/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;s8;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4ClF3N2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.96387 |
Area: | 352.438 |
Solvation: | -1.84708 |
Coulombic: | -40.7812 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 240.634 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 1.86 |
LogP (Chemaxon): | 1.92 |
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 |
---|