5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione

C16H16N2OS — CID 19812007

IUPAC5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCCOc1ccc(Cc2ccc3[nH]c(=S)[nH]c3c2)cc1
InChIInChI=1S/C16H16N2OS/c1-2-19-13-6-3-11(4-7-13)9-12-5-8-14-15(10-12)18-16(20)17-14/h3-8,10H,2,9H2,1H3,(H2,17,18,20)
InChIKeyQVPHAVJMMOIMOJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.21
Rot. Bonds4

About 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione

5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 19812007) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID19812007
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCCOc1ccc(Cc2ccc3[nH]c(=S)[nH]c3c2)cc1
InChIInChI=1S/C16H16N2OS/c1-2-19-13-6-3-11(4-7-13)9-12-5-8-14-15(10-12)18-16(20)17-14/h3-8,10H,2,9H2,1H3,(H2,17,18,20)
InChIKeyQVPHAVJMMOIMOJ-UHFFFAOYSA-N
XLogP4.21
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione (CID 19812007) is 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione is CCOc1ccc(Cc2ccc3[nH]c(=S)[nH]c3c2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is QVPHAVJMMOIMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-2-19-13-6-3-11(4-7-13)9-12-5-8-14-15(10-12)18-16(20)17-14/h3-8,10H,2,9H2,1H3,(H2,17,18,20).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione?
5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 284.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 19812007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).