3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione

C8H14N2OS — CID 64604477

IUPAC3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCOCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-7(3-6-11-2)10-5-4-9-8(10)12/h4-5,7H,3,6H2,1-2H3,(H,9,12)
InChIKeyVUNUFOKQFVYWOG-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.14
Rot. Bonds4

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

3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione (PubChem CID 64604477) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
PubChem CID64604477
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCOCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-7(3-6-11-2)10-5-4-9-8(10)12/h4-5,7H,3,6H2,1-2H3,(H,9,12)
InChIKeyVUNUFOKQFVYWOG-UHFFFAOYSA-N
XLogP2.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.14
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-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione (CID 64604477) is 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione is COCCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is VUNUFOKQFVYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-7(3-6-11-2)10-5-4-9-8(10)12/h4-5,7H,3,6H2,1-2H3,(H,9,12).
What are the key properties of 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 186.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 64604477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).