4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione

C10H16N2OS — CID 2517686

IUPAC4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C10H16N2OS/c1-7-8(2)12(10(14)11-7)6-9-4-3-5-13-9/h9H,3-6H2,1-2H3,(H,11,14)/t9-/m1/s1
InChIKeyFZABHEWHHBCRSU-SECBINFHSA-N
MW212.32 g/mol
LogP2.34
Rot. Bonds2

About 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione

4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione (PubChem CID 2517686) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
PubChem CID2517686
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C10H16N2OS/c1-7-8(2)12(10(14)11-7)6-9-4-3-5-13-9/h9H,3-6H2,1-2H3,(H,11,14)/t9-/m1/s1
InChIKeyFZABHEWHHBCRSU-SECBINFHSA-N
XLogP2.34
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 ≤ 52.34
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-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 43659817
3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27450760
3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
CID 91191868
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4512416
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The IUPAC name of 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione (CID 2517686) is 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione is Cc1[nH]c(=S)n(C[C@H]2CCCO2)c1C.
What is the InChIKey of 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
The InChIKey is FZABHEWHHBCRSU-SECBINFHSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-7-8(2)12(10(14)11-7)6-9-4-3-5-13-9/h9H,3-6H2,1-2H3,(H,11,14)/t9-/m1/s1.
What are the key properties of 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione?
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 2517686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).