3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione

C19H22N2OS — CID 773463

IUPAC3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(OCCn2c(=S)[nH]c3ccccc32)c(C(C)C)c1
InChIInChI=1S/C19H22N2OS/c1-13(2)15-12-14(3)8-9-18(15)22-11-10-21-17-7-5-4-6-16(17)20-19(21)23/h4-9,12-13H,10-11H2,1-3H3,(H,20,23)
InChIKeyZDYAAMWLXNIXQT-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.21
Rot. Bonds5

About 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione

3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 773463) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID773463
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(OCCn2c(=S)[nH]c3ccccc32)c(C(C)C)c1
InChIInChI=1S/C19H22N2OS/c1-13(2)15-12-14(3)8-9-18(15)22-11-10-21-17-7-5-4-6-16(17)20-19(21)23/h4-9,12-13H,10-11H2,1-3H3,(H,20,23)
InChIKeyZDYAAMWLXNIXQT-UHFFFAOYSA-N
XLogP5.21
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.21
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

1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
3-(2-phenoxyethyl)-1H-benzimidazole-2-thione
CID 761457
1,3-Dihydro-1-(2-(2-methylphenoxy)ethyl)-2H-benzimidazole-2-thione
CID 773461
1-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thiol
CID 784629
3-[2-(2-fluorophenoxy)ethyl]-1H-benzimidazole-2-thione
CID 790959
N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 4195577
2-(2,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 889328
5-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione
CID 9800145
2-(4-ethoxyphenyl)-1,3-dimethyl-2,3-dihydro-1H-benzimidazole
CID 679624
1-(2-m-Tolyloxy-ethyl)-1H-benzoimidazole-2-thiol
CID 792991
1-[2-(4-Tert-butylphenoxy)ethyl]-3-phenylthiourea
CID 1811227

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione (CID 773463) is 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione is Cc1ccc(OCCn2c(=S)[nH]c3ccccc32)c(C(C)C)c1.
What is the InChIKey of 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is ZDYAAMWLXNIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13(2)15-12-14(3)8-9-18(15)22-11-10-21-17-7-5-4-6-16(17)20-19(21)23/h4-9,12-13H,10-11H2,1-3H3,(H,20,23).
What are the key properties of 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione?
3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 326.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 773463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).