7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione

C13H15FN2S2 — CID 80612911

IUPAC7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H15FN2S2/c14-10-5-3-6-11-12(10)15-13(17)16(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H,15,17)
InChIKeyLSDFLEPERPPMJT-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.12
Rot. Bonds2

About 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione

7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 80612911) has the molecular formula C13H15FN2S2 and a molecular weight of 282.41 g/mol. Its IUPAC name is 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID80612911
Molecular FormulaC13H15FN2S2
Molecular Weight282.41 g/mol
Exact Mass282.07
IUPAC Name7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H15FN2S2/c14-10-5-3-6-11-12(10)15-13(17)16(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H,15,17)
InChIKeyLSDFLEPERPPMJT-UHFFFAOYSA-N
XLogP4.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-3-(thian-2-ylmethyl)-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 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione (CID 80612911) is 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione is Fc1cccc2c1[nH]c(=S)n2CC1CCCCS1.
What is the InChIKey of 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is LSDFLEPERPPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S2/c14-10-5-3-6-11-12(10)15-13(17)16(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H,15,17).
What are the key properties of 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione?
7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80612911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).