3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione

C18H19FN2OS — CID 134194718

IUPAC3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C)(CO)c1cccc(F)c1
InChIInChI=1S/C18H19FN2OS/c1-12-6-7-16-15(8-12)20-17(23)21(16)10-18(2,11-22)13-4-3-5-14(19)9-13/h3-9,22H,10-11H2,1-2H3,(H,20,23)
InChIKeyHKELEGLOBQEBTP-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.10
Rot. Bonds4

About 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione

3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione (PubChem CID 134194718) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione
PubChem CID134194718
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C)(CO)c1cccc(F)c1
InChIInChI=1S/C18H19FN2OS/c1-12-6-7-16-15(8-12)20-17(23)21(16)10-18(2,11-22)13-4-3-5-14(19)9-13/h3-9,22H,10-11H2,1-2H3,(H,20,23)
InChIKeyHKELEGLOBQEBTP-UHFFFAOYSA-N
XLogP4.10
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione (CID 134194718) is 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CC(C)(CO)c1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is HKELEGLOBQEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-12-6-7-16-15(8-12)20-17(23)21(16)10-18(2,11-22)13-4-3-5-14(19)9-13/h3-9,22H,10-11H2,1-2H3,(H,20,23).
What are the key properties of 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione?
3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 330.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl]-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 134194718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).