General Information of the Compound
Compound ID
CP0250505
Compound Name
3-(dimethylamino)propyl carbamimidothioate
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Synonyms
3-(dimethylamino)propyl carbamimidothioate
3-(dimethylamino)propyl imidothiocarbamate
65119-89-3
AC1L1F4E
AC1Q1UAQ
AE-641/25069014
BRN 2350552
BSPBio_001045
C6H15N3S
CARBAMIMIDOTHIOIC ACID, 3-(DIMETHYLAMINO)PROPYL ESTER
CHEBI:81389
CHEMBL12344
Carbamimidothioicacid, 3-(dimethylamino)propyl ester
Dimaprit
Prestwick0_000983
Prestwick1_000983
Prestwick2_000983
Prestwick3_000983
Pseudourea, 2-(3-(dimethylamino)propyl)-2-thio-
Tocris-0506
UNII-ZZQ699148P
ZZQ699148P
[3-(carbamimidoylsulfanyl)propyl]dimethylamine
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Structure
Formula
C6H15N3S
Molecular Weight
161.274
Canonical SMILES
CN(C)CCCSC(N)=N
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InChI
InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)
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InChIKey
OLHQOJYVQUNWPL-UHFFFAOYSA-N
Physicochemical Property
logP
0.56477
Rotatable Bonds
4
Heavy Atom Count
10
Polar Areas
53.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
10

"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: 3077
SID: 15265190
ChEMBL ID
CHEMBL12344
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: PT01357, Histamine H2 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 25118.86 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  3
1
EC50 = 1584.89 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 90 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 316.23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 316.23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dimaprit )
Drug Name Dimaprit
Target(s)
Histamine H2 receptor (H2R)
 Target Info 
Agonist