3-propyl-1H-imidazole-2-thione

C6H10N2S — CID 4961587

IUPAC3-propyl-1H-imidazole-2-thione
SMILESCCCn1cc[nH]c1=S
InChIInChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h3,5H,2,4H2,1H3,(H,7,9)
InChIKeyYNDGTXJRYKRKDJ-UHFFFAOYSA-N
MW142.23 g/mol
LogP1.96
Rot. Bonds2

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

3-propyl-1H-imidazole-2-thione (PubChem CID 4961587) has the molecular formula C6H10N2S and a molecular weight of 142.23 g/mol. Its IUPAC name is 3-propyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-propyl-1H-imidazole-2-thione
PubChem CID4961587
Molecular FormulaC6H10N2S
Molecular Weight142.23 g/mol
Exact Mass142.06
IUPAC Name3-propyl-1H-imidazole-2-thione
SMILESCCCn1cc[nH]c1=S
InChIInChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h3,5H,2,4H2,1H3,(H,7,9)
InChIKeyYNDGTXJRYKRKDJ-UHFFFAOYSA-N
XLogP1.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1H-imidazole-2-thione?
The IUPAC name of 3-propyl-1H-imidazole-2-thione (CID 4961587) is 3-propyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-propyl-1H-imidazole-2-thione?
The canonical SMILES for 3-propyl-1H-imidazole-2-thione is CCCn1cc[nH]c1=S.
What is the InChIKey of 3-propyl-1H-imidazole-2-thione?
The InChIKey is YNDGTXJRYKRKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h3,5H,2,4H2,1H3,(H,7,9).
What are the key properties of 3-propyl-1H-imidazole-2-thione?
3-propyl-1H-imidazole-2-thione has a molecular weight of 142.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1H-imidazole-2-thione is sourced from PubChem (CID 4961587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).