General Information of the Compound
| Compound ID |
CP0848559
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-isothiocyanatobutane
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C5H9NS
|
||||||||||||||||||
| Molecular Weight |
115.201
|
||||||||||||||||||
| Canonical SMILES |
CCC(C)N=C=S
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
TUFJIDJGIQOYFY-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
4426-79-3
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02149, Transient receptor potential cation channel subfamily A member 1
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1