3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione

C10H9FN2S — CID 15124067

IUPAC3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione
SMILESFc1cccc(Cn2cc[nH]c2=S)c1
InChIInChI=1S/C10H9FN2S/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-6H,7H2,(H,12,14)
InChIKeyBVQNVINXXGBFBH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.73
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione

3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 15124067) has the molecular formula C10H9FN2S and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione
PubChem CID15124067
Molecular FormulaC10H9FN2S
Molecular Weight208.26 g/mol
Exact Mass208.05
IUPAC Name3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione
SMILESFc1cccc(Cn2cc[nH]c2=S)c1
InChIInChI=1S/C10H9FN2S/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-6H,7H2,(H,12,14)
InChIKeyBVQNVINXXGBFBH-UHFFFAOYSA-N
XLogP2.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione (CID 15124067) is 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione is Fc1cccc(Cn2cc[nH]c2=S)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is BVQNVINXXGBFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2S/c11-9-3-1-2-8(6-9)7-13-5-4-12-10(13)14/h1-6H,7H2,(H,12,14).
What are the key properties of 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione?
3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 208.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 15124067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).