10-isothiocyanatodecylbenzene

Inhibitor information

CovInDB Inhibitor
CI006123
Name
10-isothiocyanatodecylbenzene
Molecular Formula
C17H25NS
Molecular Weight
275.1707708 g/mol
Structure
2D structure
IUPAC Name
10-isothiocyanatodecylbenzene
InChI
InChI=1S/C17H25NS/c19-16-18-15-11-6-4-2-1-3-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,1-6,8,11-12,15H2
InChI Key
YBYYJVWCELMDBH-UHFFFAOYSA-N
Canonical SMILES
S=C=NCCCCCCCCCCc1ccccc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

275.1707708 g/mol

Computed by RDKit

logP

6.691

Computed by ALOGPS

logS

-6.426

Computed by ALOGPS

Heavy Atom Count

19

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

2

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

12.36 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.