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

C15H20N2OS — CID 82943569

IUPAC4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C15H20N2OS/c1-2-10-18-11-6-9-17-14(12-16-15(17)19)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,16,19)
InChIKeyVMVXVJZXTPJLJJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.03
Rot. Bonds7

About 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione

4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione (PubChem CID 82943569) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
PubChem CID82943569
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C15H20N2OS/c1-2-10-18-11-6-9-17-14(12-16-15(17)19)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,16,19)
InChIKeyVMVXVJZXTPJLJJ-UHFFFAOYSA-N
XLogP4.03
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.03
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 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione (CID 82943569) is 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione is CCCOCCCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The InChIKey is VMVXVJZXTPJLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-10-18-11-6-9-17-14(12-16-15(17)19)13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,16,19).
What are the key properties of 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione has a molecular weight of 276.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 82943569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).