3-pentyl-1H-imidazole-2-thione

C8H14N2S — CID 4214085

IUPAC3-pentyl-1H-imidazole-2-thione
SMILESCCCCCn1cc[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-2-3-4-6-10-7-5-9-8(10)11/h5,7H,2-4,6H2,1H3,(H,9,11)
InChIKeyDBWNYKAOOYZFCU-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.74
Rot. Bonds4

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

3-pentyl-1H-imidazole-2-thione (PubChem CID 4214085) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-pentyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-pentyl-1H-imidazole-2-thione
PubChem CID4214085
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-pentyl-1H-imidazole-2-thione
SMILESCCCCCn1cc[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-2-3-4-6-10-7-5-9-8(10)11/h5,7H,2-4,6H2,1H3,(H,9,11)
InChIKeyDBWNYKAOOYZFCU-UHFFFAOYSA-N
XLogP2.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.74
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-pentyl-1H-imidazole-2-thione?
The IUPAC name of 3-pentyl-1H-imidazole-2-thione (CID 4214085) is 3-pentyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-pentyl-1H-imidazole-2-thione?
The canonical SMILES for 3-pentyl-1H-imidazole-2-thione is CCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-pentyl-1H-imidazole-2-thione?
The InChIKey is DBWNYKAOOYZFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-3-4-6-10-7-5-9-8(10)11/h5,7H,2-4,6H2,1H3,(H,9,11).
What are the key properties of 3-pentyl-1H-imidazole-2-thione?
3-pentyl-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1H-imidazole-2-thione is sourced from PubChem (CID 4214085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).