3-(3-propoxypropyl)-1H-imidazole-2-thione

C9H16N2OS — CID 82943439

IUPAC3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1cc[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-2-7-12-8-3-5-11-6-4-10-9(11)13/h4,6H,2-3,5,7-8H2,1H3,(H,10,13)
InChIKeyCLQVCZNWXRIIRB-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.36
Rot. Bonds6

About 3-(3-propoxypropyl)-1H-imidazole-2-thione

3-(3-propoxypropyl)-1H-imidazole-2-thione (PubChem CID 82943439) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(3-propoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-propoxypropyl)-1H-imidazole-2-thione
PubChem CID82943439
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1cc[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-2-7-12-8-3-5-11-6-4-10-9(11)13/h4,6H,2-3,5,7-8H2,1H3,(H,10,13)
InChIKeyCLQVCZNWXRIIRB-UHFFFAOYSA-N
XLogP2.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-propoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-propoxypropyl)-1H-imidazole-2-thione (CID 82943439) is 3-(3-propoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-propoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-propoxypropyl)-1H-imidazole-2-thione is CCCOCCCn1cc[nH]c1=S.
What is the InChIKey of 3-(3-propoxypropyl)-1H-imidazole-2-thione?
The InChIKey is CLQVCZNWXRIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-7-12-8-3-5-11-6-4-10-9(11)13/h4,6H,2-3,5,7-8H2,1H3,(H,10,13).
What are the key properties of 3-(3-propoxypropyl)-1H-imidazole-2-thione?
3-(3-propoxypropyl)-1H-imidazole-2-thione has a molecular weight of 200.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 82943439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).