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Chemical ID: 4634908
Chemical ID:
4634908
Name [?]:
5-(2-dimethylaminoethylaminomethylene)-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione
SMILES [?]:
CN(C)CCNC=C1C(=O)N(C(=S)N(C1=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C21H22N4O2S/c1-23(2)14-13-22-15-18-19(26)24(16-9-5-3-6-10-16)21(28)25(20(18)27)17-11-7-4-8-12-17/h3-12,15,22H,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,26,19,21,25,27,18,22,24,28,5,4,7,17,23,8,15,9,12,6,2,14,11,16,10,13/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)(19,20)(24,25)(26,27)/rA:28nCNCCCNCCCONCSNCOCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s9;s11;d12;s12;s8s14;d15;s14;s17;d18;s19;d20;d17s21;s11;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3488 |
Area: | 608.535 |
Solvation: | -2.86457 |
Coulombic: | -52.732 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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