Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

F0R : Summary

Code

F0R

One-letter code

X

Molecule name

1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea

Formula

C13 H14 N2 O S

Formal charge

0

Molecular weight

246.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1NC(=S)NCc2occc2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1NC(=S)NCc2ccco2
Canonical SMILES CACTVS 3.385 Cc1ccccc1NC(=S)NCc2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1NC(=S)NCc2ccco2

IUPAC InChI

InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)

IUPAC InChI key

MHRQBOZRJSWRDY-UHFFFAOYSA-N
F0R

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-18

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned