4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione

C9H16N2S — CID 4961975

IUPAC4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(CC(C)C)c1C
InChIInChI=1S/C9H16N2S/c1-6(2)5-11-8(4)7(3)10-9(11)12/h6H,5H2,1-4H3,(H,10,12)
InChIKeySKEGRXRYZCXTSK-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.82
Rot. Bonds2

About 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione

4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione (PubChem CID 4961975) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione
PubChem CID4961975
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(CC(C)C)c1C
InChIInChI=1S/C9H16N2S/c1-6(2)5-11-8(4)7(3)10-9(11)12/h6H,5H2,1-4H3,(H,10,12)
InChIKeySKEGRXRYZCXTSK-UHFFFAOYSA-N
XLogP2.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.82
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 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione (CID 4961975) is 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione is Cc1[nH]c(=S)n(CC(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione?
The InChIKey is SKEGRXRYZCXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-6(2)5-11-8(4)7(3)10-9(11)12/h6H,5H2,1-4H3,(H,10,12).
What are the key properties of 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione?
4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(2-methylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4961975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).