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Chemical ID: 4341414
Chemical ID:
4341414
Name [?]:
1-phenyl-5-[(5-phenylsulfanyl-2-furyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)Sc4ccccc4)C(=O)NC2=O
InChi [?]:
InChI=1/C21H14N2O4S/c24-19-17(20(25)23(21(26)22-19)14-7-3-1-4-8-14)13-15-11-12-18(27-15)28-16-9-5-2-6-10-16/h1-13H,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,20,22,3,5,19,23,13,14,11,4,12,18,10,15,24,8,27,26,7,25,9,28,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCNCOCCCCCCOSCCCCCCCONCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;s18;d19;s20;d21;d18s22;s10;d24;s24;s7s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2341 |
Area: | 575.162 |
Solvation: | -4.14492 |
Coulombic: | -56.5427 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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