3-(4-methoxyphenyl)-1H-benzimidazole-2-thione

C14H12N2OS — CID 3854730

IUPAC3-(4-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H12N2OS/c1-17-11-8-6-10(7-9-11)16-13-5-3-2-4-12(13)15-14(16)18/h2-9H,1H3,(H,15,18)
InChIKeyWMEZOZSFUBAVPB-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.70
Rot. Bonds2

About 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione

3-(4-methoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 3854730) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID3854730
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-(4-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H12N2OS/c1-17-11-8-6-10(7-9-11)16-13-5-3-2-4-12(13)15-14(16)18/h2-9H,1H3,(H,15,18)
InChIKeyWMEZOZSFUBAVPB-UHFFFAOYSA-N
XLogP3.70
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.70
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

Etocarlide
CID 667483
4-Thioureidoanisole
CID 667549
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
5-Methoxy-2-mercaptobenzimidazole
CID 665603
5-Ethoxy-2-mercaptobenzimidazole
CID 790793
1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
N-(4-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 674781
5-ethoxy-1-methyl-1H-benzimidazole-2-thiol
CID 760266
3-(2-phenoxyethyl)-1H-benzimidazole-2-thione
CID 761457
1-(4-methoxyphenyl)-1H-imidazole-2-thiol
CID 2759656
4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide
CID 749205

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione (CID 3854730) is 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione is COc1ccc(-n2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is WMEZOZSFUBAVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-17-11-8-6-10(7-9-11)16-13-5-3-2-4-12(13)15-14(16)18/h2-9H,1H3,(H,15,18).
What are the key properties of 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione?
3-(4-methoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 256.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 3854730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).