3-(4-methylpentyl)-1H-imidazole-2-thione

C9H16N2S — CID 63003167

IUPAC3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCC(C)CCCn1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-8(2)4-3-6-11-7-5-10-9(11)12/h5,7-8H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyKWULVFRTJFAIHY-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.98
Rot. Bonds4

About 3-(4-methylpentyl)-1H-imidazole-2-thione

3-(4-methylpentyl)-1H-imidazole-2-thione (PubChem CID 63003167) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(4-methylpentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methylpentyl)-1H-imidazole-2-thione
PubChem CID63003167
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCC(C)CCCn1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-8(2)4-3-6-11-7-5-10-9(11)12/h5,7-8H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyKWULVFRTJFAIHY-UHFFFAOYSA-N
XLogP2.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylpropyl)-1H-imidazole-2-thiol
CID 3035130
1-Decyl-3H-imidazole-2-thione
CID 5244461
1-Pentyl-1,3-dihydro-2H-imidazole-2-thione
CID 4214085
3-dodecyl-1H-imidazole-2-thione
CID 11277202
3-nonyl-1H-imidazole-2-thione
CID 12555592
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
3-(3-methylbutyl)-1H-imidazole-2-thione
CID 43148438
1-Octyl-1,3-dihydro-2H-imidazole-2-thione
CID 71371319
3-butyl-3-methyl-1H-imidazol-3-ium-2-thione
CID 88434107
3-(4-Methylhexyl)-1,2-dihydroimidazole
CID 90687471
3-(4-Methylpentyl)-1,2-dihydroimidazole
CID 162769979
3-(4-methylcyclohexyl)-1H-imidazole-2-thione
CID 29062833

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methylpentyl)-1H-imidazole-2-thione (CID 63003167) is 3-(4-methylpentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methylpentyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methylpentyl)-1H-imidazole-2-thione is CC(C)CCCn1cc[nH]c1=S.
What is the InChIKey of 3-(4-methylpentyl)-1H-imidazole-2-thione?
The InChIKey is KWULVFRTJFAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(2)4-3-6-11-7-5-10-9(11)12/h5,7-8H,3-4,6H2,1-2H3,(H,10,12).
What are the key properties of 3-(4-methylpentyl)-1H-imidazole-2-thione?
3-(4-methylpentyl)-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 63003167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).