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Chemical ID: 4205215
Chemical ID:
4205215
Name [?]:
2-butylsulfanyl-6-phenyl-3H-pyrimidin-4-one
SMILES [?]:
CCCCSc1[nH]c(=O)cc(n1)c2ccccc2
InChi [?]:
InChI=1/C14H16N2OS/c1-2-3-9-18-14-15-12(10-13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,16,15,17,14,18,4,10,13,11,8,6,12,7,9,5/E:(5,6)(7,8)/rA:18nCCCCSCNCOCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;d6s11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0077 |
Area: | 468.406 |
Solvation: | -1.7025 |
Coulombic: | -29.1716 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.356 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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