Chemical ID: 4509072

CC1(CCS(=O)(=O)C1)NC(=O)Nc2ccccc2
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

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