2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide

C7H17Br2N3S — CID 21734

IUPAC2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide
SMILESCN(C)CCSC1=[NH+]CC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C7H15N3S.2BrH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H
InChIKeyYOQXUWHQLIFTTQ-UHFFFAOYSA-N
MW335.11 g/mol
LogP-8.70
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide

2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide (PubChem CID 21734) has the molecular formula C7H17Br2N3S and a molecular weight of 335.11 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide
PubChem CID21734
Molecular FormulaC7H17Br2N3S
Molecular Weight335.11 g/mol
Exact Mass332.95
IUPAC Name2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide
SMILESCN(C)CCSC1=[NH+]CC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C7H15N3S.2BrH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H
InChIKeyYOQXUWHQLIFTTQ-UHFFFAOYSA-N
XLogP-8.70
TPSA33.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 5-8.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
2-Imidazoline, 2-((2-aminoethyl)thio)-, dihydrobromide
CID 20914
2-Imidazoline, 2-(3-aminopropylthio)-, dihydrobromide
CID 20916
2-Imidazoline, 2-(3-trimethylaminopropylthio)-, dihydrobromide
CID 22744
Ammonium, (2-(2-imidazolin-2-ylthio)ethyl)trimethyl-, bromide, monohydrobromide
CID 28900
Pseudourea, 2-(2-aminoethyl)-1,3-diethyl-2-thio-, dihydrobromide
CID 74140
2-(Dimethylamino)ethyl N,N'-diethylcarbamimidothioate--hydrogen bromide (1/2)
CID 121119
Pseudourea, 1,3-diethyl-2-(2-(diethylamino)ethyl)-2-thio-, dihydrobromide
CID 205529
1,2-Ethanediamine, N-(4,5-dihydro-2-thiazolyl)-, monohydrobromide
CID 216948
2-Ethylthio-2-imidazoline hydroiodide
CID 24201677

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide (CID 21734) is 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide is CN(C)CCSC1=[NH+]CC[NH2+]1.[Br-].[Br-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide?
The InChIKey is YOQXUWHQLIFTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S.2BrH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide?
2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide has a molecular weight of 335.11 g/mol, XLogP of -8.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazole-1,3-diium-2-ylsulfanyl)-N,N-dimethylethanamine dibromide is sourced from PubChem (CID 21734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).