Chemical ID: 3969416

CCCC(C)C1(C(=O)NC(=NC1=O)S)CC
Chemical ID:
3969416
Name [?]:
5-ethyl-5-(1-methylbutyl)-2-sulfanyl-1H-pyrimidine-4,6-dione
SMILES [?]:
CCCC(C)C1(C(=O)NC(=NC1=O)S)CC
InChi [?]:
InChI=1/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,16,5,2,15,3,4,7,12,10,6,9,11,8,13,14/E:(8,9)(12,13)(14,15)/rA:16cCCCCCCCONCNCOSCC/rB:s1;s2;s3;s4;s4;s6;d7;s7;s9;d10;s6s11;d12;s10;s6;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H18N2O2S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:2
ZAP Information [?]
Total:8.56599
Area:411.174
Solvation:-1.71337
Coulombic:-38.6283
Bond Count [?]
All:16
Single:13
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:242.339
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.69
LogP (Chemaxon):2.94

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