ChemDB: Chemical Search
Download
Chemical ID: 7341508
Chemical ID:
7341508
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-1-[(4-methoxyphenyl)methyl]-1-methyl-thiourea
SMILES [?]:
CN(Cc1ccc(cc1)OC)C(=S)Nc2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C16H16ClFN2OS/c1-20(10-11-3-6-13(21-2)7-4-11)16(22)19-12-5-8-15(18)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,11,5,9,16,6,8,17,20,3,4,15,7,19,18,12,21,22,14,2,10,13/E:(3,4)(6,7)/rA:22nCNCCCCCCCOCCSNCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s2;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16ClFN2OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54298 |
Area: | 521.008 |
Solvation: | -3.48223 |
Coulombic: | -31.6909 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.828 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.51 |
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 |
---|