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

C9H16N2S — CID 61463657

IUPAC3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
SMILESCCC(C)C(C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-4-7(2)8(3)11-6-5-10-9(11)12/h5-8H,4H2,1-3H3,(H,10,12)
InChIKeyBDVSGUFZHUZKAZ-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.15
Rot. Bonds3

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

3-(3-methylpentan-2-yl)-1H-imidazole-2-thione (PubChem CID 61463657) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
PubChem CID61463657
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
SMILESCCC(C)C(C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-4-7(2)8(3)11-6-5-10-9(11)12/h5-8H,4H2,1-3H3,(H,10,12)
InChIKeyBDVSGUFZHUZKAZ-UHFFFAOYSA-N
XLogP3.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.15
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-methylpentan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione (CID 61463657) is 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione is CCC(C)C(C)n1cc[nH]c1=S.
What is the InChIKey of 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
The InChIKey is BDVSGUFZHUZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-7(2)8(3)11-6-5-10-9(11)12/h5-8H,4H2,1-3H3,(H,10,12).
What are the key properties of 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
3-(3-methylpentan-2-yl)-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 61463657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).