5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione

C9H16N2OS — CID 104764382

IUPAC5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
SMILESCc1cn(CCOC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H16N2OS/c1-7(2)12-5-4-11-6-8(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)
InChIKeyMZULQZUWTYOJOM-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.28
Rot. Bonds4

About 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione

5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione (PubChem CID 104764382) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
PubChem CID104764382
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
SMILESCc1cn(CCOC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H16N2OS/c1-7(2)12-5-4-11-6-8(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)
InChIKeyMZULQZUWTYOJOM-UHFFFAOYSA-N
XLogP2.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione (CID 104764382) is 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione is Cc1cn(CCOC(C)C)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The InChIKey is MZULQZUWTYOJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(2)12-5-4-11-6-8(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13).
What are the key properties of 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione has a molecular weight of 200.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 104764382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).