Chemical ID: 6614496

CCCCOc1ccc(cc1)C2C(=C(NC(=S)N2)C)C(=O)OCC
Chemical ID:
6614496
Name [?]:
ethyl 4-(4-butoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(NC(=S)N2)C)C(=O)OCC
InChi [?]:
InChI=1/C18H24N2O3S/c1-4-6-11-23-14-9-7-13(8-10-14)16-15(17(21)22-5-2)12(3)19-18(24)20-16/h7-10,16H,4-6,11H2,1-3H3,(H2,19,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,19,2,23,3,8,10,7,11,4,14,9,6,13,12,20,16,15,18,21,22,5,17/E:(7,8)(9,10)/rA:24cCCCCOCCCCCCCCCNCSNCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s12s16;s14;s13;d20;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H24N2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:11.3472
Area:561.442
Solvation:-2.68881
Coulombic:-52.4832
Bond Count [?]
All:25
Single:19
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:348.461
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.75
LogP (Chemaxon):2.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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