Chemical ID: 7368246

CC1=C(C(NC(=S)N1)c2cccc(c2)OC)C(=O)OC(C)(C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue