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

C11H20N2S — CID 81336120

IUPAC4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)C(C)CC
InChIInChI=1S/C11H20N2S/c1-5-8(3)9(4)13-10(6-2)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyBDORLRPFIUCZII-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.72
Rot. Bonds4

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

4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione (PubChem CID 81336120) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
PubChem CID81336120
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)C(C)CC
InChIInChI=1S/C11H20N2S/c1-5-8(3)9(4)13-10(6-2)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyBDORLRPFIUCZII-UHFFFAOYSA-N
XLogP3.72
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.72
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-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione (CID 81336120) is 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C(C)C(C)CC.
What is the InChIKey of 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
The InChIKey is BDORLRPFIUCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-8(3)9(4)13-10(6-2)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione?
4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).