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Chemical ID: 4173528
Chemical ID:
4173528
Name [?]:
1-benzyl-5-(2-tert-butylsulfanylethylaminomethylene)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CC(C)(C)SCCNC=C1C(=O)NC(=O)N(C1=O)Cc2ccccc2
InChi [?]:
InChI=1/C18H23N3O3S/c1-18(2,3)25-10-9-19-11-14-15(22)20-17(24)21(16(14)23)12-13-7-5-4-6-8-13/h4-8,11,19H,9-10,12H2,1-3H3,(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,22,24,21,25,7,6,9,19,20,10,11,17,14,2,8,13,16,12,18,15,5/E:(1,2,3)(5,6)(7,8)/rA:25nCCCCSCCNCCCONCONCOCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;s8;w9;s10;d11;s11;s13;d14;s14;s10s16;d17;s16;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8304 |
Area: | 581.973 |
Solvation: | -2.71897 |
Coulombic: | -62.8759 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.65 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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