3-decyl-1H-imidazole-2-thione

C13H24N2S — CID 5244461

IUPAC3-decyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13(15)16/h10,12H,2-9,11H2,1H3,(H,14,16)
InChIKeyJDIVIRKXRABDRT-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.69
Rot. Bonds9

About 3-decyl-1H-imidazole-2-thione

3-decyl-1H-imidazole-2-thione (PubChem CID 5244461) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 3-decyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-decyl-1H-imidazole-2-thione
PubChem CID5244461
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name3-decyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C13H24N2S/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13(15)16/h10,12H,2-9,11H2,1H3,(H,14,16)
InChIKeyJDIVIRKXRABDRT-UHFFFAOYSA-N
XLogP4.69
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 3-decyl-1H-imidazole-2-thione?
The IUPAC name of 3-decyl-1H-imidazole-2-thione (CID 5244461) is 3-decyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-decyl-1H-imidazole-2-thione?
The canonical SMILES for 3-decyl-1H-imidazole-2-thione is CCCCCCCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-decyl-1H-imidazole-2-thione?
The InChIKey is JDIVIRKXRABDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13(15)16/h10,12H,2-9,11H2,1H3,(H,14,16).
What are the key properties of 3-decyl-1H-imidazole-2-thione?
3-decyl-1H-imidazole-2-thione has a molecular weight of 240.42 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-1H-imidazole-2-thione is sourced from PubChem (CID 5244461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).