Chemical ID: 5567380

Cc1c(sc(=NC(=O)NCc2ccccc2)o1)C(=O)C
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

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Descriptor Annotations

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