Chemical ID: 5997967

CCNC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)C)C)C(=O)OCC
Chemical ID:
5997967
Name [?]:
ethyl 4-[4-(ethylcarbamoylamino)phenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCNC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)C)C)C(=O)OCC
InChi [?]:
InChI=1/C18H24N4O3S/c1-5-19-17(24)20-13-9-7-12(8-10-13)15-14(16(23)25-6-2)11(3)22(4)18(26)21-15/h7-10,15H,5-6H2,1-4H3,(H,21,26)(H2,19,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,21,20,2,25,9,11,8,12,15,10,7,14,13,22,4,17,3,6,19,16,23,5,24,18/E:(7,8)(9,10)/rA:26cCCNCONCCCCCCCCCNCSNCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;d17;s13s17;s16;s15;s14;d22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H24N4O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.8712
Area:582.15
Solvation:-2.68252
Coulombic:-73.4989
Bond Count [?]
All:27
Single:20
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:376.474
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.11
LogP (Chemaxon):1.19

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