5-methoxy-1,3-dihydrobenzimidazole-2-thione

C8H8N2OS — CID 665603

IUPAC5-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
InChIKeyKOFBRZWVWJCLGM-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.23
Rot. Bonds1

About 5-methoxy-1,3-dihydrobenzimidazole-2-thione

5-methoxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 665603) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-methoxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID665603
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name5-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
InChIKeyKOFBRZWVWJCLGM-UHFFFAOYSA-N
XLogP2.23
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.23
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-methoxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-methoxy-1,3-dihydrobenzimidazole-2-thione (CID 665603) is 5-methoxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-methoxy-1,3-dihydrobenzimidazole-2-thione is COc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-methoxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is KOFBRZWVWJCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12).
What are the key properties of 5-methoxy-1,3-dihydrobenzimidazole-2-thione?
5-methoxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 180.23 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 665603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).