2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide

C4H9IN2S — CID 68703858

IUPAC2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide
SMILESCSC1=NCC[NH2+]1.[I-]
InChIInChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKeyPZZRSEUDGCFXIH-UHFFFAOYSA-N
MW244.10 g/mol
LogP-3.71
Rot. Bonds

About 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide

2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide (PubChem CID 68703858) has the molecular formula C4H9IN2S and a molecular weight of 244.10 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide
PubChem CID68703858
Molecular FormulaC4H9IN2S
Molecular Weight244.10 g/mol
Exact Mass243.95
IUPAC Name2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide
SMILESCSC1=NCC[NH2+]1.[I-]
InChIInChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKeyPZZRSEUDGCFXIH-UHFFFAOYSA-N
XLogP-3.71
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-3.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-Methylthio-2-imidazoline hydroiodide
CID 88369
1H-Imidazole, 4,5-dihydro-2-(methylthio)-, hydriodide (1:1)
CID 12221228
N-Ethyl-1,3-thiazolidin-2-imine
CID 202955
2-(Ethylthio)-4,5-dihydro-1H-imidazole
CID 81756
1,2-Ethanediamine, N-(4,5-dihydro-2-thiazolyl)-, monohydrobromide
CID 216948
2-Ethylthio-2-imidazoline hydroiodide
CID 24201677
1,3-Diethyl-2-methylthioisourea
CID 2775148
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanamine
CID 20915
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 21735
N'-(4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 216949
4,5-Dihydro-2-(methylthio)-1H-imidazole monohydrobromide
CID 2777335
2-(Butylsulfanyl)-4,5-dihydro-1H-imidazole
CID 436971

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide?
The IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide (CID 68703858) is 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide.
What is the SMILES notation for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide?
The canonical SMILES for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide is CSC1=NCC[NH2+]1.[I-].
What is the InChIKey of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide?
The InChIKey is PZZRSEUDGCFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H.
What are the key properties of 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide?
2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide has a molecular weight of 244.10 g/mol, XLogP of -3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-dihydro-1H-imidazol-1-ium iodide is sourced from PubChem (CID 68703858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).