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

C12H20N2OS — CID 64862994

IUPAC3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-3-5-15-6-4-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16)
InChIKeyKTRPMZIIGLWWFL-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.10
Rot. Bonds3

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

3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862994) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862994
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-3-5-15-6-4-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16)
InChIKeyKTRPMZIIGLWWFL-UHFFFAOYSA-N
XLogP3.10
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(cyclopropylmethoxy)propyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114097684
4-tert-butyl-3-(cyclohexylmethyl)-1H-imidazole-2-thione
CID 81334583
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863354
3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864535
4-tert-butyl-3-(oxan-4-yl)-1H-imidazole-2-thione
CID 81335878
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113316108
4-ethyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 81336026
4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66146981
3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 104829439
6-(2-methylpropyl)-1-(oxan-4-ylmethyl)piperazine-2,5-dione
CID 64881230
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
(1R)-1-[3-(oxan-4-ylmethyl)imidazol-4-yl]ethanamine
CID 104943087

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64862994) is 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is KTRPMZIIGLWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-3-5-15-6-4-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16).
What are the key properties of 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).