3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione

C11H21N3S — CID 81335615

IUPAC3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(CN(C)C)C(C)C)c(=S)[nH]1
InChIInChI=1S/C11H21N3S/c1-8(2)10(7-13(4)5)14-6-9(3)12-11(14)15/h6,8,10H,7H2,1-5H3,(H,12,15)
InChIKeyYDXSCMJDLTUFRI-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.61
Rot. Bonds4

About 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione

3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81335615) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione
PubChem CID81335615
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(CN(C)C)C(C)C)c(=S)[nH]1
InChIInChI=1S/C11H21N3S/c1-8(2)10(7-13(4)5)14-6-9(3)12-11(14)15/h6,8,10H,7H2,1-5H3,(H,12,15)
InChIKeyYDXSCMJDLTUFRI-UHFFFAOYSA-N
XLogP2.61
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.61
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-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione (CID 81335615) is 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione is Cc1cn(C(CN(C)C)C(C)C)c(=S)[nH]1.
What is the InChIKey of 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is YDXSCMJDLTUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-8(2)10(7-13(4)5)14-6-9(3)12-11(14)15/h6,8,10H,7H2,1-5H3,(H,12,15).
What are the key properties of 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione?
3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 227.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).