4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione

C16H15ClN2S — CID 64695746

IUPAC4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCCc1ccccc1Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H15ClN2S/c1-2-11-6-3-4-7-12(11)10-19-15-13(17)8-5-9-14(15)18-16(19)20/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeySLDNXOWNOCGHKA-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.96
Rot. Bonds3

About 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione

4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 64695746) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID64695746
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCCc1ccccc1Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H15ClN2S/c1-2-11-6-3-4-7-12(11)10-19-15-13(17)8-5-9-14(15)18-16(19)20/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeySLDNXOWNOCGHKA-UHFFFAOYSA-N
XLogP4.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 43659819
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
4-ethyl-3-methyl-1H-benzimidazole-2-thione
CID 84619126
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276664
3-[(2-chlorophenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209046
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
CID 66409530

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione (CID 64695746) is 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione is CCc1ccccc1Cn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is SLDNXOWNOCGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-2-11-6-3-4-7-12(11)10-19-15-13(17)8-5-9-14(15)18-16(19)20/h3-9H,2,10H2,1H3,(H,18,20).
What are the key properties of 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione?
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 64695746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).