3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione

C16H16N2OS — CID 773461

IUPAC3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1OCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C16H16N2OS/c1-12-6-2-5-9-15(12)19-11-10-18-14-8-4-3-7-13(14)17-16(18)20/h2-9H,10-11H2,1H3,(H,17,20)
InChIKeyWAJOCBKNQLEAES-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.09
Rot. Bonds4

About 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione

3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 773461) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID773461
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccccc1OCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C16H16N2OS/c1-12-6-2-5-9-15(12)19-11-10-18-14-8-4-3-7-13(14)17-16(18)20/h2-9H,10-11H2,1H3,(H,17,20)
InChIKeyWAJOCBKNQLEAES-UHFFFAOYSA-N
XLogP4.09
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.09
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

3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione
CID 773463
1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol-2-one
CID 9817253
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
3-(2-phenoxyethyl)-1H-benzimidazole-2-thione
CID 761457
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
1-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thiol
CID 784629
3-[2-(2-fluorophenoxy)ethyl]-1H-benzimidazole-2-thione
CID 790959
1-(2-Ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 971614
5-{[2-(allyloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2111513
1-Benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
CID 2453513

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione (CID 773461) is 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione is Cc1ccccc1OCCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is WAJOCBKNQLEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12-6-2-5-9-15(12)19-11-10-18-14-8-4-3-7-13(14)17-16(18)20/h2-9H,10-11H2,1H3,(H,17,20).
What are the key properties of 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione?
3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 284.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 773461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).