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

C7H12N2OS — CID 43153332

IUPAC3-(3-methoxypropyl)-1H-imidazole-2-thione
SMILESCOCCCn1cc[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-10-6-2-4-9-5-3-8-7(9)11/h3,5H,2,4,6H2,1H3,(H,8,11)
InChIKeyHSXACOCOMUHCPL-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.58
Rot. Bonds4

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

3-(3-methoxypropyl)-1H-imidazole-2-thione (PubChem CID 43153332) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1H-imidazole-2-thione
PubChem CID43153332
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-(3-methoxypropyl)-1H-imidazole-2-thione
SMILESCOCCCn1cc[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-10-6-2-4-9-5-3-8-7(9)11/h3,5H,2,4,6H2,1H3,(H,8,11)
InChIKeyHSXACOCOMUHCPL-UHFFFAOYSA-N
XLogP1.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.58
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-methoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methoxypropyl)-1H-imidazole-2-thione (CID 43153332) is 3-(3-methoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methoxypropyl)-1H-imidazole-2-thione is COCCCn1cc[nH]c1=S.
What is the InChIKey of 3-(3-methoxypropyl)-1H-imidazole-2-thione?
The InChIKey is HSXACOCOMUHCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-10-6-2-4-9-5-3-8-7(9)11/h3,5H,2,4,6H2,1H3,(H,8,11).
What are the key properties of 3-(3-methoxypropyl)-1H-imidazole-2-thione?
3-(3-methoxypropyl)-1H-imidazole-2-thione has a molecular weight of 172.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 43153332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).