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

C12H22N2OS — CID 64864731

IUPAC3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-5-6-10(8-15-4)14-11(9(2)3)7-13-12(14)16/h7,9-10H,5-6,8H2,1-4H3,(H,13,16)
InChIKeyOZQHIBTVVBRTOZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.66
Rot. Bonds6

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

3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864731) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864731
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-5-6-10(8-15-4)14-11(9(2)3)7-13-12(14)16/h7,9-10H,5-6,8H2,1-4H3,(H,13,16)
InChIKeyOZQHIBTVVBRTOZ-UHFFFAOYSA-N
XLogP3.66
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864731) is 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CCCC(COC)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is OZQHIBTVVBRTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-5-6-10(8-15-4)14-11(9(2)3)7-13-12(14)16/h7,9-10H,5-6,8H2,1-4H3,(H,13,16).
What are the key properties of 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).