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

C11H11FN2OS — CID 81335122

IUPAC3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(F)c(-n2c(C)c[nH]c2=S)c1
InChIInChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(7)10-5-8(15-2)3-4-9(10)12/h3-6H,1-2H3,(H,13,16)
InChIKeyFHENKGONLQCOJC-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.99
Rot. Bonds2

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

3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335122) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335122
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(F)c(-n2c(C)c[nH]c2=S)c1
InChIInChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(7)10-5-8(15-2)3-4-9(10)12/h3-6H,1-2H3,(H,13,16)
InChIKeyFHENKGONLQCOJC-UHFFFAOYSA-N
XLogP2.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.99
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 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione (CID 81335122) is 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione is COc1ccc(F)c(-n2c(C)c[nH]c2=S)c1.
What is the InChIKey of 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is FHENKGONLQCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(7)10-5-8(15-2)3-4-9(10)12/h3-6H,1-2H3,(H,13,16).
What are the key properties of 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione?
3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 238.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).