3-hexan-2-yl-1H-imidazole-2-thione

C9H16N2S — CID 62201185

IUPAC3-hexan-2-yl-1H-imidazole-2-thione
SMILESCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-3-4-5-8(2)11-7-6-10-9(11)12/h6-8H,3-5H2,1-2H3,(H,10,12)
InChIKeyIDAHXFVLHYBUHW-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.30
Rot. Bonds4

About 3-hexan-2-yl-1H-imidazole-2-thione

3-hexan-2-yl-1H-imidazole-2-thione (PubChem CID 62201185) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-hexan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexan-2-yl-1H-imidazole-2-thione
PubChem CID62201185
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-hexan-2-yl-1H-imidazole-2-thione
SMILESCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2S/c1-3-4-5-8(2)11-7-6-10-9(11)12/h6-8H,3-5H2,1-2H3,(H,10,12)
InChIKeyIDAHXFVLHYBUHW-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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

Imidazole-2-thiol, 1-butyl-
CID 3034213
1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione
CID 3035127
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265
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-(4-fluorocyclohexyl)-1H-imidazole-2-thione
CID 44558368
1-octadecyl-1,3-dihydro-2H-imidazole-2-thione
CID 91691256
1-Hexyl-3-methylimidazole-2-thione
CID 101493584
3-Hexyl-1,2-dihydroimidazole
CID 21479128

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-hexan-2-yl-1H-imidazole-2-thione (CID 62201185) is 3-hexan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-hexan-2-yl-1H-imidazole-2-thione is CCCCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-hexan-2-yl-1H-imidazole-2-thione?
The InChIKey is IDAHXFVLHYBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-4-5-8(2)11-7-6-10-9(11)12/h6-8H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 3-hexan-2-yl-1H-imidazole-2-thione?
3-hexan-2-yl-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 62201185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).