4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one

C12H13FN2OS — CID 117208788

IUPAC4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(F)c2n1C1CCCCS1
InChIInChI=1S/C12H13FN2OS/c13-8-4-3-5-9-11(8)15(12(16)14-9)10-6-1-2-7-17-10/h3-5,10H,1-2,6-7H2,(H,14,16)
InChIKeySRQPUGVWHPLZKR-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.88
Rot. Bonds1

About 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one

4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one (PubChem CID 117208788) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one
PubChem CID117208788
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(F)c2n1C1CCCCS1
InChIInChI=1S/C12H13FN2OS/c13-8-4-3-5-9-11(8)15(12(16)14-9)10-6-1-2-7-17-10/h3-5,10H,1-2,6-7H2,(H,14,16)
InChIKeySRQPUGVWHPLZKR-UHFFFAOYSA-N
XLogP2.88
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one 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 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one?
The IUPAC name of 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one (CID 117208788) is 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one is O=c1[nH]c2cccc(F)c2n1C1CCCCS1.
What is the InChIKey of 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one?
The InChIKey is SRQPUGVWHPLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-8-4-3-5-9-11(8)15(12(16)14-9)10-6-1-2-7-17-10/h3-5,10H,1-2,6-7H2,(H,14,16).
What are the key properties of 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one?
4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(thian-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117208788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).