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Chemical ID: 4633032
Chemical ID:
4633032
Name [?]:
1-(4-chlorophenyl)-5-[[5-(p-tolylsulfanyl)-2-furyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccc(cc1)Sc2ccc(o2)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H15ClN2O4S/c1-13-2-9-17(10-3-13)30-19-11-8-16(29-19)12-18-20(26)24-22(28)25(21(18)27)15-6-4-14(23)5-7-15/h2-12H,1H3,(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,7,26,28,25,29,11,4,6,10,14,2,27,24,12,5,15,9,16,22,19,30,18,21,17,23,20,13,8/E:(2,3)(4,5)(6,7)(9,10)/rA:30nCCCCCCCSCCCCOCCCONCONCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s9s12;s12;w14;s15;d16;s16;s18;d19;s19;s15s21;d22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClN2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8509 |
Area: | 642.297 |
Solvation: | -4.2065 |
Coulombic: | -56.2709 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 438.884 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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