6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

C15H14FN3OS — CID 63599798

IUPAC6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCc1ccncc1
InChIInChI=1S/C15H14FN3OS/c1-20-14-9-13-12(8-11(14)16)18-15(21)19(13)7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21)
InChIKeyDCBDXTXNUYMWSE-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.48
Rot. Bonds4

About 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 63599798) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID63599798
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCc1ccncc1
InChIInChI=1S/C15H14FN3OS/c1-20-14-9-13-12(8-11(14)16)18-15(21)19(13)7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21)
InChIKeyDCBDXTXNUYMWSE-UHFFFAOYSA-N
XLogP3.48
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (CID 63599798) is 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CCc1ccncc1.
What is the InChIKey of 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is DCBDXTXNUYMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-20-14-9-13-12(8-11(14)16)18-15(21)19(13)7-4-10-2-5-17-6-3-10/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21).
What are the key properties of 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 303.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).