2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite

C13H13IN2S — CID 143798417

IUPAC2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite
SMILESCc1nc2cccc(C#CSI)c2n1C(C)C
InChIInChI=1S/C13H13IN2S/c1-9(2)16-10(3)15-12-6-4-5-11(13(12)16)7-8-17-14/h4-6,9H,1-3H3
InChIKeyBTFHQOCFSSIQJM-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.32
Rot. Bonds1

About 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite

2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite (PubChem CID 143798417) has the molecular formula C13H13IN2S and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite
PubChem CID143798417
Molecular FormulaC13H13IN2S
Molecular Weight356.23 g/mol
Exact Mass355.98
IUPAC Name2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite
SMILESCc1nc2cccc(C#CSI)c2n1C(C)C
InChIInChI=1S/C13H13IN2S/c1-9(2)16-10(3)15-12-6-4-5-11(13(12)16)7-8-17-14/h4-6,9H,1-3H3
InChIKeyBTFHQOCFSSIQJM-UHFFFAOYSA-N
XLogP4.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-propan-2-ylbenzimidazole-4-sulfonyl chloride
CID 84713416
4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25271522
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2,5-dimethyl-1-propan-2-yl-7-(trifluoromethyl)benzimidazole
CID 177304298
5-bromo-2-methyl-3-propan-2-ylimidazo[4,5-b]pyridine
CID 73424711
2-methyl-3,5-di(propan-2-yl)imidazo[4,5-b]pyridine
CID 171551848
5-(3-bromophenyl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 55047681
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 112577197
4-chloro-2-methyl-1-propan-2-ylbenzimidazole
CID 83449668
3-(2-methylbenzimidazol-1-yl)butan-2-amine
CID 61351774
5-(2,3-dimethylphenyl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 55047778
7-methyl-6-propan-2-ylindolo[3,2-b]quinoxaline
CID 936999

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite (CID 143798417) is 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite is Cc1nc2cccc(C#CSI)c2n1C(C)C.
What is the InChIKey of 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite?
The InChIKey is BTFHQOCFSSIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2S/c1-9(2)16-10(3)15-12-6-4-5-11(13(12)16)7-8-17-14/h4-6,9H,1-3H3.
What are the key properties of 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite?
2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite has a molecular weight of 356.23 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 143798417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).