3-prop-2-ynyl-1H-benzimidazole-2-thione

C10H8N2S — CID 1492399

IUPAC3-prop-2-ynyl-1H-benzimidazole-2-thione
SMILESC#CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H8N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h1,3-6H,7H2,(H,11,13)
InChIKeyJUFLPKCBMTVECD-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.33
Rot. Bonds1

About 3-prop-2-ynyl-1H-benzimidazole-2-thione

3-prop-2-ynyl-1H-benzimidazole-2-thione (PubChem CID 1492399) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-prop-2-ynyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-prop-2-ynyl-1H-benzimidazole-2-thione
PubChem CID1492399
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name3-prop-2-ynyl-1H-benzimidazole-2-thione
SMILESC#CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H8N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h1,3-6H,7H2,(H,11,13)
InChIKeyJUFLPKCBMTVECD-UHFFFAOYSA-N
XLogP2.33
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-prop-2-ynyl-1H-benzimidazole-2-thione (CID 1492399) is 3-prop-2-ynyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-prop-2-ynyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-prop-2-ynyl-1H-benzimidazole-2-thione is C#CCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-prop-2-ynyl-1H-benzimidazole-2-thione?
The InChIKey is JUFLPKCBMTVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h1,3-6H,7H2,(H,11,13).
What are the key properties of 3-prop-2-ynyl-1H-benzimidazole-2-thione?
3-prop-2-ynyl-1H-benzimidazole-2-thione has a molecular weight of 188.25 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 1492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).