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Chemical ID: 5307102
Chemical ID:
5307102
Name [?]:
3-(2-methoxyphenyl)-1-(3-methyl-1,1-dioxo-thiolan-3-yl)-urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)Nc2ccccc2OC
InChi [?]:
InChI=1/C13H18N2O4S/c1-13(7-8-20(17,18)9-13)15-12(16)14-10-5-3-4-6-11(10)19-2/h3-6H,7-9H2,1-2H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,20,15,16,14,17,3,4,8,13,18,10,2,12,9,11,6,7,19,5/E:(17,18)/CRV:20.6/rA:20cCCCCSOOCNCONCCCCCCOC/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.24053 |
Area: | 471.609 |
Solvation: | -4.54969 |
Coulombic: | -43.3657 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.359 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.18 |
LogP (Chemaxon): | -0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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