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Chemical ID: 6489712
Chemical ID:
6489712
Name [?]:
5-(dimethylaminomethylene)-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione
SMILES [?]:
CN(C)C=C1C(=O)N(C(=S)N(C1=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C19H17N3O2S/c1-20(2)13-16-17(23)21(14-9-5-3-6-10-14)19(25)22(18(16)24)15-11-7-4-8-12-15/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,23,16,18,22,24,15,19,21,25,4,14,20,5,12,6,9,2,11,8,13,7,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18)(21,22)(23,24)/rA:25nCNCCCCONCSNCOCCCCCCCCCCCC/rB:s1;s2;s2;d4;s5;d6;s6;s8;d9;s9;s5s11;d12;s11;s14;d15;s16;d17;d14s18;s8;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7461 |
Area: | 527.785 |
Solvation: | -2.44848 |
Coulombic: | -42.0815 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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