Chemical ID: 4718502

CCc1cc(=O)[nH]c(n1)SCc2ccc(cc2)C
Chemical ID:
4718502
Name [?]:
6-ethyl-2-(p-tolylmethylsulfanyl)-3H-pyrimidin-4-one
SMILES [?]:
CCc1cc(=O)[nH]c(n1)SCc2ccc(cc2)C
InChi [?]:
InChI=1/C14H16N2OS/c1-3-12-8-13(17)16-14(15-12)18-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,14,16,13,17,4,11,15,12,3,5,8,9,7,6,10/E:(4,5)(6,7)/rA:18nCCCCCONCNSCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16N2OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.73384
Area:466.941
Solvation:-1.93969
Coulombic:-27.9654
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:260.356
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.47
LogP (Chemaxon):3.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue