S-METHYL-N-NITRO-N'-{(TETRAHYDRO-3-FURYL)METHYL}ISOTHIOUREA

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YEIMMWYLPXMTAY-UHFFFAOYSA-N
Smiles CS\C(=N/[N+](=O)[O-])\NCC1CCOC1
InChI
InChI=1S/C7H13N3O3S/c1-14-7(9-10(11)12)8-4-6-2-3-13-5-6/h6H,2-5H2,1H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N3O3S
Molecular Weight 219.26
AlogP 2.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 104.73
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2269260
PubChem 76319602
CONTENTS