ChemDB: Chemical Search
Download
Chemical ID: 3840695
Chemical ID:
3840695
Name [?]:
N-(3,4-dimethylphenyl)-2-(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CSc2nc(cc(n2)O)C
InChi [?]:
InChI=1/C15H17N3O2S/c1-9-4-5-12(6-10(9)2)17-14(20)8-21-15-16-11(3)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,8,21,3,4,6,17,12,2,7,16,5,18,10,14,15,9,19,20,11,13/rA:21nCCCCCCCCNCOCSCNCCCNOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26758 |
Area: | 515.619 |
Solvation: | -3.62291 |
Coulombic: | -47.3777 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.53 |
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 |
---|