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Chemical ID: 3969416
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
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Experimental Annotations
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Descriptor Annotations
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