4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione

C12H22N2S — CID 176689535

IUPAC4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9/h7H,6,8H2,1-5H3,(H2,13,14,15)
InChIKeyNPBANZSIZCQYNE-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.18
Rot. Bonds4

About 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione

4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione (PubChem CID 176689535) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
PubChem CID176689535
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9/h7H,6,8H2,1-5H3,(H2,13,14,15)
InChIKeyNPBANZSIZCQYNE-UHFFFAOYSA-N
XLogP4.18
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione (CID 176689535) is 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione is CCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The InChIKey is NPBANZSIZCQYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9/h7H,6,8H2,1-5H3,(H2,13,14,15).
What are the key properties of 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 176689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).