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

C12H20N2OS — CID 64863558

IUPAC3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCCCO1
InChIInChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-5-3-4-6-15-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16)
InChIKeyDGGBAPPWDQBPLK-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.24
Rot. Bonds3

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

3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863558) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863558
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CCCCO1
InChIInChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-5-3-4-6-15-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16)
InChIKeyDGGBAPPWDQBPLK-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863558) is 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CCCCO1.
What is the InChIKey of 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is DGGBAPPWDQBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(2)11-7-13-12(16)14(11)8-10-5-3-4-6-15-10/h7,9-10H,3-6,8H2,1-2H3,(H,13,16).
What are the key properties of 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).