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Chemical ID: 6050246
Chemical ID:
6050246
Name [?]:
2-benzylsulfanyl-6-ethyl-3-methyl-pyrimidin-4-one
SMILES [?]:
CCc1cc(=O)n(c(n1)SCc2ccccc2)C
InChi [?]:
InChI=1/C14H16N2OS/c1-3-12-9-13(17)16(2)14(15-12)18-10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,15,14,16,13,17,4,11,12,3,5,8,9,7,6,10/E:(5,6)(7,8)/rA:18nCCCCCONCNSCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s7;s3d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55276 |
Area: | 457.616 |
Solvation: | -1.88764 |
Coulombic: | -24.2358 |
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: | 2.17 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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