2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride

C9H21Cl2N3S — CID 28297

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride
SMILESCCN(CC)CCSC1=NCCN1.Cl.Cl
InChIInChI=1S/C9H19N3S.2ClH/c1-3-12(4-2)7-8-13-9-10-5-6-11-9;;/h3-8H2,1-2H3,(H,10,11);2*1H
InChIKeyZLATURUIJRWUAV-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.86
Rot. Bonds5

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride (PubChem CID 28297) has the molecular formula C9H21Cl2N3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride
PubChem CID28297
Molecular FormulaC9H21Cl2N3S
Molecular Weight274.26 g/mol
Exact Mass273.08
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride
SMILESCCN(CC)CCSC1=NCCN1.Cl.Cl
InChIInChI=1S/C9H19N3S.2ClH/c1-3-12(4-2)7-8-13-9-10-5-6-11-9;;/h3-8H2,1-2H3,(H,10,11);2*1H
InChIKeyZLATURUIJRWUAV-UHFFFAOYSA-N
XLogP1.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethanamine, 2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N,N-dimethyl-, dihydrochloride
CID 27736
Ammonium, (2-((4,5-dihydro-1H-imidazol-2-yl)thio)ethyl)triethyl)-, bromide, monohydrobromide
CID 36842
2-(Ethylthio)-4,5-dihydro-1H-imidazole
CID 81756
Ammonium, (2-(2-imidazolin-2-ylthio)ethyl)trimethyl-, bromide, monohydrobromide
CID 28900
Pseudourea, 1,3-diethyl-2-(2-(diethylamino)ethyl)-2-thio-, dihydrobromide
CID 205529
N,N'-(Ethane-1,2-diyl)bis(5-methyl-1,3-thiazolidin-2-imine)--hydrogen chloride (1/2)
CID 3086768
1,2-Ethanediamine, N,N'-bis(4,5-dihydro-5-methyl-2-thiazolyl)-N-(2-((4,5-dihydro-5-methyl-2-thiazolyl)amino)ethyl)-, trihydrochloride, trihydrate
CID 3086770
2-Ethylthio-2-imidazoline hydroiodide
CID 24201677
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine dihydrochloride
CID 54595408
Diethyl({3-[(5-methyl-1,3-thiazolidin-2-ylidene)amino]propyl})amine
CID 3781074
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 21735
2-(dimethylamino)ethyl N,N'-diethylcarbamimidothioate
CID 121120

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride (CID 28297) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride is CCN(CC)CCSC1=NCCN1.Cl.Cl.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride?
The InChIKey is ZLATURUIJRWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S.2ClH/c1-3-12(4-2)7-8-13-9-10-5-6-11-9;;/h3-8H2,1-2H3,(H,10,11);2*1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride has a molecular weight of 274.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine;dihydrochloride is sourced from PubChem (CID 28297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).