General Information of the Compound
Compound ID
CP0920849
Compound Name
S-(4-Methylbenzyl)isothiourea hydrochloride
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Synonyms
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
940-63-6
CHEMBL1224315
DTXSID80501388
MolPort-019-952-918
NSC-77403
NSC77403
S-(4-Methylbenzyl)Isothiourea HCl
S-(4-Methylbenzyl)isothiourea hydrochloride
SR-01000635084-1
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Structure
Formula
C9H13ClN2S
Molecular Weight
216.737
Canonical SMILES
Cc1ccc(CSC(=N)N)cc1.Cl
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InChI
InChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
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InChIKey
WTAFMQGTBRUAGV-UHFFFAOYSA-N
Physicochemical Property
logP
2.54349
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: 12526770
ChEMBL ID
CHEMBL1224315
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 = 6800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30000 nM
Clinical Information about the Compound
Drug 1 ( S-(4-Methylbenzyl)isothiourea hydrochloride )
Drug Name S-(4-Methylbenzyl)isothiourea hydrochloride
Target(s)
Indoleamine 2,3-dioxygenase 1 (IDO1)
 Target Info 
Inhibitor