6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione

C16H15ClN2OS — CID 43659243

IUPAC6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H15ClN2OS/c1-20-13-5-2-11(3-6-13)8-9-19-15-7-4-12(17)10-14(15)18-16(19)21/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyFDHLMRTWQLJEKG-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.60
Rot. Bonds4

About 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione

6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 43659243) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID43659243
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H15ClN2OS/c1-20-13-5-2-11(3-6-13)8-9-19-15-7-4-12(17)10-14(15)18-16(19)21/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyFDHLMRTWQLJEKG-UHFFFAOYSA-N
XLogP4.60
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-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

6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659593
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79280211
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione (CID 43659243) is 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione is COc1ccc(CCn2c(=S)[nH]c3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is FDHLMRTWQLJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-20-13-5-2-11(3-6-13)8-9-19-15-7-4-12(17)10-14(15)18-16(19)21/h2-7,10H,8-9H2,1H3,(H,18,21).
What are the key properties of 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 318.83 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).