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Chemical ID: 5567380
Chemical ID:
5567380
Name [?]:
1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzyl-urea
SMILES [?]:
Cc1c(sc(=NC(=O)NCc2ccccc2)o1)C(=O)C
InChi [?]:
InChI=1/C14H14N2O3S/c1-9(17)12-10(2)19-14(20-12)16-13(18)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:20,1,14,13,15,12,16,10,18,2,11,3,7,5,9,6,19,8,17,4/E:(4,5)(6,7)/rA:20nCCCSCNCONCCCCCCCOCOC/rB:s1;d2;s3;s4;w5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s2s5;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79101 |
Area: | 493.064 |
Solvation: | -2.53558 |
Coulombic: | -47.2899 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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