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Chemical ID: 6614496
Chemical ID:
6614496
Name [?]:
ethyl 4-(4-butoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(NC(=S)N2)C)C(=O)OCC
InChi [?]:
InChI=1/C18H24N2O3S/c1-4-6-11-23-14-9-7-13(8-10-14)16-15(17(21)22-5-2)12(3)19-18(24)20-16/h7-10,16H,4-6,11H2,1-3H3,(H2,19,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,19,2,23,3,8,10,7,11,4,14,9,6,13,12,20,16,15,18,21,22,5,17/E:(7,8)(9,10)/rA:24cCCCCOCCCCCCCCCNCSNCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s12s16;s14;s13;d20;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3472 |
Area: | 561.442 |
Solvation: | -2.68881 |
Coulombic: | -52.4832 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.75 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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