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Chemical ID: 7368246
Chemical ID:
7368246
Name [?]:
tert-butyl 4-(3-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1)c2cccc(c2)OC)C(=O)OC(C)(C)C
InChi [?]:
InChI=1/C17H22N2O3S/c1-10-13(15(20)22-17(2,3)4)14(19-16(23)18-10)11-7-6-8-12(9-11)21-5/h6-9,14H,1-5H3,(H2,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,16,11,10,12,14,2,9,13,3,4,17,6,20,8,5,18,15,19,7/E:(2,3,4)/rA:23cCCCCNCSNCCCCCCOCCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s13;s15;s3;d17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.94675 |
Area: | 507.491 |
Solvation: | -2.74053 |
Coulombic: | -51.7889 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.28 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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