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Chemical ID: 5516356
Chemical ID:
5516356
Name [?]:
N-(2-ethylphenyl)-2-[(4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILES [?]:
CCc1ccccc1NC(=O)CSc2[nH]ccc(=O)n2
InChi [?]:
InChI=1/C14H15N3O2S/c1-2-10-5-3-4-6-11(10)16-13(19)9-20-14-15-8-7-12(18)17-14/h3-8H,2,9H2,1H3,(H,16,19)(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,7,17,16,12,3,8,18,10,14,15,9,20,19,11,13/rA:20nCCCCCCCCNCOCSCNCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s17;d18;d14s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.99651 |
Area: | 490.145 |
Solvation: | -3.25713 |
Coulombic: | -47.4375 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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