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

C14H28N2S — CID 176691279

IUPACethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCC.CCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S.C2H6/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9;1-2/h7H,6,8H2,1-5H3,(H2,13,14,15);1-2H3
InChIKeyIKEZGRIPWCQKJN-UHFFFAOYSA-N
MW256.46 g/mol
LogP5.20
Rot. Bonds4

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

ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione (PubChem CID 176691279) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Nameethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
PubChem CID176691279
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Nameethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
SMILESCC.CCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H22N2S.C2H6/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9;1-2/h7H,6,8H2,1-5H3,(H2,13,14,15);1-2H3
InChIKeyIKEZGRIPWCQKJN-UHFFFAOYSA-N
XLogP5.20
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

4-(1-Methylcyclopentyl)-1,3-dihydroimidazole-2-thione
CID 20361632
4-(1-Methylcyclohexyl)-1,3-dihydroimidazole-2-thione
CID 20361663
4-Cyclopentyl-1,3-dihydroimidazole-2-thione
CID 79006683
4-(2,3-Dimethylbutyl)-1,3-dihydroimidazole-2-thione
CID 91133437
4-[2,3-Dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione
CID 91566924
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(3-Propylheptan-2-yl)-1,3-dihydroimidazole-2-thione
CID 143389054
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056
(3-Ethyl-3-methylhex-1-en-2-yl)thiourea
CID 156386647
4-(2,4,4-Trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176689535
4-[2-[(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]pentyl]-1,3-dihydroimidazole-2-thione
CID 12676715
4-(2-Methylbutan-2-yl)-1,3-dihydroimidazole-2-thione
CID 20361646

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione (CID 176691279) is ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione is CC.CCC(C)(C)CC(C)(C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
The InChIKey is IKEZGRIPWCQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S.C2H6/c1-6-11(2,3)8-12(4,5)9-7-13-10(15)14-9;1-2/h7H,6,8H2,1-5H3,(H2,13,14,15);1-2H3.
What are the key properties of ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione?
ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione has a molecular weight of 256.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 176691279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).