5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione

C14H13N3S — CID 20535855

IUPAC5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione
SMILESCCc1cc(-c2ccc3[nH]c(=S)[nH]c3c2)ccn1
InChIInChI=1S/C14H13N3S/c1-2-11-7-10(5-6-15-11)9-3-4-12-13(8-9)17-14(18)16-12/h3-8H,2H2,1H3,(H2,16,17,18)
InChIKeyUQNXWCCAKCVFFX-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.85
Rot. Bonds2

About 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione

5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 20535855) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID20535855
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione
SMILESCCc1cc(-c2ccc3[nH]c(=S)[nH]c3c2)ccn1
InChIInChI=1S/C14H13N3S/c1-2-11-7-10(5-6-15-11)9-3-4-12-13(8-9)17-14(18)16-12/h3-8H,2H2,1H3,(H2,16,17,18)
InChIKeyUQNXWCCAKCVFFX-UHFFFAOYSA-N
XLogP3.85
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.85
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-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione (CID 20535855) is 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione is CCc1cc(-c2ccc3[nH]c(=S)[nH]c3c2)ccn1.
What is the InChIKey of 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is UQNXWCCAKCVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-11-7-10(5-6-15-11)9-3-4-12-13(8-9)17-14(18)16-12/h3-8H,2H2,1H3,(H2,16,17,18).
What are the key properties of 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione?
5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 255.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-4-pyridinyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 20535855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).