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

C12H22N2S — CID 64862982

IUPAC3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC(C(C)C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-6-10(8(2)3)14-11(9(4)5)7-13-12(14)15/h7-10H,6H2,1-5H3,(H,13,15)
InChIKeyPJOIFDQDBAHFGD-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.28
Rot. Bonds4

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

3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862982) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862982
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC(C(C)C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-6-10(8(2)3)14-11(9(4)5)7-13-12(14)15/h7-10H,6H2,1-5H3,(H,13,15)
InChIKeyPJOIFDQDBAHFGD-UHFFFAOYSA-N
XLogP4.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.28
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-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64862982) is 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is CCC(C(C)C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is PJOIFDQDBAHFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-6-10(8(2)3)14-11(9(4)5)7-13-12(14)15/h7-10H,6H2,1-5H3,(H,13,15).
What are the key properties of 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).