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Chemical ID: 5185058
Chemical ID:
5185058
Name [?]:
3-(1,1-dioxothiolan-3-yl)-1-(o-tolyl)urea
SMILES [?]:
Cc1ccccc1NC(=O)NC2CCS(=O)(=O)C2
InChi [?]:
InChI=1/C12H16N2O3S/c1-9-4-2-3-5-11(9)14-12(15)13-10-6-7-18(16,17)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,13,14,18,2,12,7,9,11,8,10,16,17,15/E:(16,17)/CRV:18.6/rA:18cCCCCCCCNCONCCCSOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;d15;s12s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.32972 |
Area: | 446.232 |
Solvation: | -3.82608 |
Coulombic: | -35.4363 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.333 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.08 |
LogP (Chemaxon): | -0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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