General Information of the Compound
Compound ID
CP0964214
Compound Name
1-(furan-2-ylmethyl)-3-(4-iodophenyl)thiourea
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Structure
Formula
C12H11IN2OS
Molecular Weight
358.204
Canonical SMILES
S=C(NCc1ccco1)Nc1ccc(I)cc1
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InChI
InChI=1S/C12H11IN2OS/c13-9-3-5-10(6-4-9)15-12(17)14-8-11-2-1-7-16-11/h1-7H,8H2,(H2,14,15,17)
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InChIKey
WKEGIFUZFBNQGN-UHFFFAOYSA-N
Physicochemical Property
logP
3.3708
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
37.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
17

"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).

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PubChem ID
CID: 2204858
ChEMBL ID
CHEMBL4866910
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: PT06255, Probable G-protein coupled receptor 174
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10000 nM
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