Chemical ID: 7966178

CCOC(=O)C1=CNC(=S)NC1c2cn(nc2c3ccc(cc3)Cl)c4ccc(cc4)SC
Chemical ID:
7966178
Name [?]:
ethyl 4-[3-(4-chlorophenyl)-1-(4-methylsulfanylphenyl)-pyrazol-4-yl]-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=CNC(=S)NC1c2cn(nc2c3ccc(cc3)Cl)c4ccc(cc4)SC
InChi [?]:
InChI=1/C23H21ClN4O2S2/c1-3-30-22(29)18-12-25-23(31)26-21(18)19-13-28(16-8-10-17(32-2)11-9-16)27-20(19)14-4-6-15(24)7-5-14/h4-13,21H,3H2,1-2H3,(H2,25,26,31)/t21-/m0/s1
InChi Info:
AuxInfo=1/1/N:1,32,2,19,23,20,22,26,30,27,29,7,14,18,21,25,28,6,13,17,12,4,9,24,8,11,16,15,5,3,10,31/E:(4,5)(6,7)(8,9)(10,11)/it:im/rA:32cCCOCOCCNCSNCCCNNCCCCCCCClCCCCCCSC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;d13;s14;s15;s13d16;s17;s18;d19;s20;d21;d18s22;s21;s15;s25;d26;s27;d28;d25s29;s28;s31;/rC:1.6478,-.4969,1.9541;1.8812,-1.8794,1.3417;1.7563,-1.7981,-.0795;1.8677,-3.0567,-.5535;1.9433,-3.9935,.2195;1.8966,-3.287,-1.9485;2.0985,-4.5259,-2.448;2.1257,-4.7468,-3.7943;1.9595,-3.7829,-4.7087;2.0161,-4.1978,-6.3687;1.7488,-2.4969,-4.3651;1.6959,-2.1535,-2.934;2.7605,-1.1216,-2.6641;4.0787,-1.2506,-2.9308;4.6967,-.1054,-2.5414;3.7236,.7556,-2.0179;2.5564,.1506,-2.0949;1.2551,.7079,-1.6505;.1112,.5132,-2.4222;-1.0968,1.0335,-2.0047;-1.1734,1.7478,-.8213;-.0398,1.9443,-.0514;1.1716,1.4227,-.4572;-2.696,2.3999,-.3015;6.0683,.167,-2.6449;6.9247,-.7796,-3.192;8.2747,-.5121,-3.2941;8.7772,.705,-2.8493;7.9197,1.652,-2.3019;6.5691,1.3856,-2.2055;10.5008,1.0471,-2.9788;10.5454,2.7145,-2.2659;

Chemical Details

Atom Count
Formula:C16H25FN2O
All Atoms:53
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:13.9948
Area:686.332
Solvation:-3.16354
Coulombic:-50.7065
Bond Count [?]
All:56
Single:45
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:485.023
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.53
LogP (Chemaxon):4.95

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