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

C8H5N3OS — CID 169352100

IUPAC5-isocyanato-1,3-dihydrobenzimidazole-2-thione
SMILESO=C=Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H5N3OS/c12-4-9-5-1-2-6-7(3-5)11-8(13)10-6/h1-3H,(H2,10,11,13)
InChIKeyYFRORMMTCSQAHV-UHFFFAOYSA-N
MW191.22 g/mol
LogP2.19
Rot. Bonds1

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

5-isocyanato-1,3-dihydrobenzimidazole-2-thione (PubChem CID 169352100) has the molecular formula C8H5N3OS and a molecular weight of 191.22 g/mol. Its IUPAC name is 5-isocyanato-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-isocyanato-1,3-dihydrobenzimidazole-2-thione
PubChem CID169352100
Molecular FormulaC8H5N3OS
Molecular Weight191.22 g/mol
Exact Mass191.02
IUPAC Name5-isocyanato-1,3-dihydrobenzimidazole-2-thione
SMILESO=C=Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H5N3OS/c12-4-9-5-1-2-6-7(3-5)11-8(13)10-6/h1-3H,(H2,10,11,13)
InChIKeyYFRORMMTCSQAHV-UHFFFAOYSA-N
XLogP2.19
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-isocyanato-1,3-dihydrobenzimidazole-2-thione (CID 169352100) is 5-isocyanato-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-isocyanato-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-isocyanato-1,3-dihydrobenzimidazole-2-thione is O=C=Nc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-isocyanato-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is YFRORMMTCSQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3OS/c12-4-9-5-1-2-6-7(3-5)11-8(13)10-6/h1-3H,(H2,10,11,13).
What are the key properties of 5-isocyanato-1,3-dihydrobenzimidazole-2-thione?
5-isocyanato-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 191.22 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 169352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).