4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione

C13H7Cl3N2OS — CID 141206395

IUPAC4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Oc3cccc(Cl)c3Cl)c(Cl)c2[nH]1
InChIInChI=1S/C13H7Cl3N2OS/c14-6-2-1-3-8(10(6)15)19-9-5-4-7-12(11(9)16)18-13(20)17-7/h1-5H,(H2,17,18,20)
InChIKeySEDZAKGGKXTVIZ-UHFFFAOYSA-N
MW345.64 g/mol
LogP5.98
Rot. Bonds2

About 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione

4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 141206395) has the molecular formula C13H7Cl3N2OS and a molecular weight of 345.64 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
PubChem CID141206395
Molecular FormulaC13H7Cl3N2OS
Molecular Weight345.64 g/mol
Exact Mass343.93
IUPAC Name4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Oc3cccc(Cl)c3Cl)c(Cl)c2[nH]1
InChIInChI=1S/C13H7Cl3N2OS/c14-6-2-1-3-8(10(6)15)19-9-5-4-7-12(11(9)16)18-13(20)17-7/h1-5H,(H2,17,18,20)
InChIKeySEDZAKGGKXTVIZ-UHFFFAOYSA-N
XLogP5.98
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.64
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-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 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione (CID 141206395) is 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(Oc3cccc(Cl)c3Cl)c(Cl)c2[nH]1.
What is the InChIKey of 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is SEDZAKGGKXTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2OS/c14-6-2-1-3-8(10(6)15)19-9-5-4-7-12(11(9)16)18-13(20)17-7/h1-5H,(H2,17,18,20).
What are the key properties of 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 345.64 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 141206395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).