3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C13H24N2S — CID 64863756

IUPAC3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-9(2)6-7-11(5)15-12(10(3)4)8-14-13(15)16/h8-11H,6-7H2,1-5H3,(H,14,16)
InChIKeyVGLPRQFKXORUEU-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.67
Rot. Bonds5

About 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863756) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863756
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-9(2)6-7-11(5)15-12(10(3)4)8-14-13(15)16/h8-11H,6-7H2,1-5H3,(H,14,16)
InChIKeyVGLPRQFKXORUEU-UHFFFAOYSA-N
XLogP4.67
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.67
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

4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
Foqodypmgycffc-uhfffaoysa-
CID 10889988
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
CID 23319750
4-(2,3-Dimethylbutyl)-1,3-dihydroimidazole-2-thione
CID 91133437
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056
4-(2,4,4-Trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176689535
Ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176691279
4-[2-[(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]pentyl]-1,3-dihydroimidazole-2-thione
CID 12676715

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863756) is 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)CCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is VGLPRQFKXORUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-9(2)6-7-11(5)15-12(10(3)4)8-14-13(15)16/h8-11H,6-7H2,1-5H3,(H,14,16).
What are the key properties of 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 240.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).