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Chemical ID: 4509048
Chemical ID:
4509048
Name [?]:
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenyl-urea
SMILES [?]:
CN(C1CCS(=O)(=O)C1)C(=O)Nc2ccccc2
InChi [?]:
InChI=1/C12H16N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,4,5,9,13,3,10,12,2,11,7,8,6/E:(3,4)(5,6)(16,17)/CRV:18.6/rA:18cCNCCCSOOCCONCCCCCC/rB:s1;s2;s3;s4;s5;d6;d6;s3s6;s2;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: | 7.30477 |
Area: | 445.125 |
Solvation: | -3.82335 |
Coulombic: | -31.3928 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.99 |
LogP (Chemaxon): | 0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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