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

C12H22N2S — CID 64864145

IUPAC3-hexyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-4-5-6-7-8-14-11(10(2)3)9-13-12(14)15/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeySPYPLRLRKSEGLT-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.25
Rot. Bonds6

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

3-hexyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864145) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864145
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-hexyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-4-5-6-7-8-14-11(10(2)3)9-13-12(14)15/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeySPYPLRLRKSEGLT-UHFFFAOYSA-N
XLogP4.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-propan-2-yl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521521
4-ethyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521527
4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521529
Foqodypmgycffc-uhfffaoysa-
CID 10889988
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
2H-imidazole-2-thione, 1,3-dihydro-5-(1-methylethyl)-1-(2-propen-1-yl)-
CID 12519167
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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione (CID 64864145) is 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione is CCCCCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is SPYPLRLRKSEGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-5-6-7-8-14-11(10(2)3)9-13-12(14)15/h9-10H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione?
3-hexyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).