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Chemical ID: 6577179
Chemical ID:
6577179
Name [?]:
N-(3-cyanophenyl)-2-(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-acetamide
SMILES [?]:
Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)C#N)O
InChi [?]:
InChI=1/C14H12N4O2S/c1-9-5-12(19)18-14(16-9)21-8-13(20)17-11-4-2-3-10(6-11)7-15/h2-6H,8H2,1H3,(H,17,20)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,3,18,19,9,2,17,13,4,10,6,20,7,12,5,21,11,8/rA:21nCCCCNCNSCCONCCCCCCCNO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;t19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97216 |
Area: | 516.311 |
Solvation: | -3.93561 |
Coulombic: | -50.4673 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.337 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.39 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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