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Chemical ID: 4509072
Chemical ID:
4509072
Name [?]:
1-(3-methyl-1,1-dioxo-thiolan-3-yl)-3-phenyl-urea
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C12H16N2O3S/c1-12(7-8-18(16,17)9-12)14-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,3,4,8,13,10,2,12,9,11,6,7,5/E:(3,4)(5,6)(16,17)/CRV:18.6/rA:18cCCCCSOOCNCONCCCCCC/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.2661 |
Area: | 436.096 |
Solvation: | -3.63631 |
Coulombic: | -35.9686 |
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: | 1.27 |
LogP (Chemaxon): | 0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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