5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione

C16H13FN2OS — CID 2816822

IUPAC5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)c1
InChIInChI=1S/C16H13FN2OS/c1-20-14-4-2-3-13(9-14)19-10-15(18-16(19)21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,18,21)
InChIKeyGHIXZXRURQJMSC-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.35
Rot. Bonds3

About 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione

5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 2816822) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID2816822
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)c1
InChIInChI=1S/C16H13FN2OS/c1-20-14-4-2-3-13(9-14)19-10-15(18-16(19)21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,18,21)
InChIKeyGHIXZXRURQJMSC-UHFFFAOYSA-N
XLogP4.35
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione (CID 2816822) is 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione is COc1cccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is GHIXZXRURQJMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c1-20-14-4-2-3-13(9-14)19-10-15(18-16(19)21)11-5-7-12(17)8-6-11/h2-10H,1H3,(H,18,21).
What are the key properties of 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione?
5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 300.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2816822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).