5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione

C15H13ClN2OS — CID 115469978

IUPAC5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
SMILESCOCc1ccccc1-n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C15H13ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyDSMNNXXXJRWYAY-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.49
Rot. Bonds3

About 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione

5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 115469978) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID115469978
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
SMILESCOCc1ccccc1-n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C15H13ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyDSMNNXXXJRWYAY-UHFFFAOYSA-N
XLogP4.49
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
CID 115470025
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione
CID 115469930
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione (CID 115469978) is 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione is COCc1ccccc1-n1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is DSMNNXXXJRWYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 304.80 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).