General Information of the Compound
Compound ID
CP0784875
Compound Name
S-(4-Chlorobenzyl)isothiourea hydrochloride
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Synonyms
2-(4-Chlorobenzyl)-2-thiopseudourea hydrochloride
2-(p-Chlorobenzyl)isothiouronium chloride
4-CHLOROBENZYL CARBAMIMIDOTHIOATE HCL
4-CHLOROBENZYL CARBAMIMIDOTHIOATE HYDROCHLORIDE
4-chlorobenzyl imidothiocarbamate hydrochloride
544-47-8
Carbamimidothioic acid, (4-chlorophenyl)methyl ester, monohydrochloride
EINECS 208-871-0
Pseudourea, 2-(p-chlorobenzyl)-2-thio-,
S-(4-Chlorobenzyl)Isothiouronium chloride
S-(4-Chlorobenzyl)isothiourea hydrochloride
UG8Z59JOWY
UNII-UG8Z59JOWY
p-Chlorobenzylpseudothiuronium chloride
s-(p-Chlorobenzyl)-thiuronium chloride
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Structure
Formula
C8H10Cl2N2S
Molecular Weight
237.155
Canonical SMILES
Cl.N=C(N)SCc1ccc(Cl)cc1
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InChI
InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
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InChIKey
QAVHMIYSTFZJAU-UHFFFAOYSA-N
Physicochemical Property
logP
2.88847
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
49.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 2723828
SID: 134969433
ChEMBL ID
CHEMBL1224312
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: PT01557, Indoleamine 2,3-dioxygenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2200 nM
Clinical Information about the Compound
Drug 1 ( S-(4-Chlorobenzyl)isothiourea hydrochloride )
Drug Name S-(4-Chlorobenzyl)isothiourea hydrochloride
Target(s)
Indoleamine 2,3-dioxygenase 1 (IDO1)
 Target Info 
Inhibitor