5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione

C11H13FN2S — CID 134444138

IUPAC5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCc1c(F)ccc2[nH]c(=S)n(C(C)C)c12
InChIInChI=1S/C11H13FN2S/c1-6(2)14-10-7(3)8(12)4-5-9(10)13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyPWNYSNGMRRBJNZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.73
Rot. Bonds1

About 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione

5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione (PubChem CID 134444138) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
PubChem CID134444138
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCc1c(F)ccc2[nH]c(=S)n(C(C)C)c12
InChIInChI=1S/C11H13FN2S/c1-6(2)14-10-7(3)8(12)4-5-9(10)13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyPWNYSNGMRRBJNZ-UHFFFAOYSA-N
XLogP3.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.73
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 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione (CID 134444138) is 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione is Cc1c(F)ccc2[nH]c(=S)n(C(C)C)c12.
What is the InChIKey of 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is PWNYSNGMRRBJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-6(2)14-10-7(3)8(12)4-5-9(10)13-11(14)15/h4-6H,1-3H3,(H,13,15).
What are the key properties of 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione?
5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 224.30 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 134444138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).