3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

C12H22N2S — CID 64864141

IUPAC3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-5-6-7-10(4)14-11(9(2)3)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyIKUVXXAWYSAQMJ-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.42
Rot. Bonds5

About 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864141) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864141
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-5-6-7-10(4)14-11(9(2)3)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyIKUVXXAWYSAQMJ-UHFFFAOYSA-N
XLogP4.42
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.42
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-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
Foqodypmgycffc-uhfffaoysa-
CID 10889988
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
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
4-tert-butyl-3-propan-2-yl-1H-imidazole-2-thione
CID 22915003
4-butyl-3-methyl-1H-imidazole-2-thione
CID 23202686
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
3-hexyl-5-propyl-1H-imidazole-2-thione
CID 23319748
3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
CID 23319750
3-methyl-4-octyl-1H-imidazole-2-thione
CID 88435546

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (CID 64864141) is 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is CCCCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is IKUVXXAWYSAQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-6-7-10(4)14-11(9(2)3)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).