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Chemical ID: 5510927
Chemical ID:
5510927
Name [?]:
N-(2-ethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILES [?]:
CCc1ccccc1NC(=O)CSc2[nH]c(=O)cc(n2)C
InChi [?]:
InChI=1/C15H17N3O2S/c1-3-11-6-4-5-7-12(11)17-14(20)9-21-15-16-10(2)8-13(19)18-15/h4-8H,3,9H2,1-2H3,(H,17,20)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,2,5,6,4,7,18,12,19,3,8,16,10,14,20,9,15,17,11,13/rA:21nCCCCCCCCNCOCSCNCOCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;d18;d14s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51013 |
Area: | 513.576 |
Solvation: | -3.32927 |
Coulombic: | -46.1885 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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