3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione

C14H10ClFN2OS — CID 107368049

IUPAC3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H10ClFN2OS/c1-19-11-2-3-13-12(7-11)17-14(20)18(13)10-5-8(15)4-9(16)6-10/h2-7H,1H3,(H,17,20)
InChIKeyDYCSIHLUDNETKF-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.49
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione

3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione (PubChem CID 107368049) has the molecular formula C14H10ClFN2OS and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
PubChem CID107368049
Molecular FormulaC14H10ClFN2OS
Molecular Weight308.77 g/mol
Exact Mass308.02
IUPAC Name3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H10ClFN2OS/c1-19-11-2-3-13-12(7-11)17-14(20)18(13)10-5-8(15)4-9(16)6-10/h2-7H,1H3,(H,17,20)
InChIKeyDYCSIHLUDNETKF-UHFFFAOYSA-N
XLogP4.49
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-5-fluorophenyl)-6-methoxy-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

Related Compounds

3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
3-(2-chloro-4,6-difluorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 83074466
6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
CID 66064722
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 107575787
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867
3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 82801636

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione (CID 107368049) is 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione?
The InChIKey is DYCSIHLUDNETKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS/c1-19-11-2-3-13-12(7-11)17-14(20)18(13)10-5-8(15)4-9(16)6-10/h2-7H,1H3,(H,17,20).
What are the key properties of 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione?
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione has a molecular weight of 308.77 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 107368049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).