4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione

C10H16N2OS — CID 81336365

IUPAC4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC1CCCCO1
InChIInChI=1S/C10H16N2OS/c1-8-6-11-10(14)12(8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyHSZVETVCIJPCHW-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.42
Rot. Bonds2

About 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione

4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81336365) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID81336365
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC1CCCCO1
InChIInChI=1S/C10H16N2OS/c1-8-6-11-10(14)12(8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyHSZVETVCIJPCHW-UHFFFAOYSA-N
XLogP2.42
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 61609519
3-(2-cyclohexyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863376
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
4-(hydroxymethyl)-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 66148440
4-ethyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 81334606
4-methyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334816
4-ethyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334935
3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81334990
4-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335077
4-ethyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81335196
4-methyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335574
4-ethyl-3-(oxan-3-yl)-1H-imidazole-2-thione
CID 81335575

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione (CID 81336365) is 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CC1CCCCO1.
What is the InChIKey of 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is HSZVETVCIJPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-8-6-11-10(14)12(8)7-9-4-2-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14).
What are the key properties of 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione?
4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).