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

C11H20N2S — CID 64862975

IUPAC3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(C)C
InChIInChI=1S/C11H20N2S/c1-7(2)9(5)13-10(8(3)4)6-12-11(13)14/h6-9H,1-5H3,(H,12,14)
InChIKeyOUXUUKROXZZNPK-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.89
Rot. Bonds3

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

3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862975) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862975
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(C)C
InChIInChI=1S/C11H20N2S/c1-7(2)9(5)13-10(8(3)4)6-12-11(13)14/h6-9H,1-5H3,(H,12,14)
InChIKeyOUXUUKROXZZNPK-UHFFFAOYSA-N
XLogP3.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64862975) is 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)C(C)C.
What is the InChIKey of 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is OUXUUKROXZZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-7(2)9(5)13-10(8(3)4)6-12-11(13)14/h6-9H,1-5H3,(H,12,14).
What are the key properties of 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).