5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione

C13H14N2S — CID 89122903

IUPAC5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione
SMILESC/C=C\C=C/Cc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C13H14N2S/c1-2-3-4-5-6-10-7-8-11-12(9-10)15-13(16)14-11/h2-5,7-9H,6H2,1H3,(H2,14,15,16)/b3-2-,5-4-
InChIKeyMVUKHEPIRQSSNJ-LDIADDGTSA-N
MW230.34 g/mol
LogP3.90
Rot. Bonds3

About 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione

5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 89122903) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID89122903
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione
SMILESC/C=C\C=C/Cc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C13H14N2S/c1-2-3-4-5-6-10-7-8-11-12(9-10)15-13(16)14-11/h2-5,7-9H,6H2,1H3,(H2,14,15,16)/b3-2-,5-4-
InChIKeyMVUKHEPIRQSSNJ-LDIADDGTSA-N
XLogP3.90
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione (CID 89122903) is 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione is C/C=C\C=C/Cc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is MVUKHEPIRQSSNJ-LDIADDGTSA-N. The full InChI is InChI=1S/C13H14N2S/c1-2-3-4-5-6-10-7-8-11-12(9-10)15-13(16)14-11/h2-5,7-9H,6H2,1H3,(H2,14,15,16)/b3-2-,5-4-.
What are the key properties of 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione?
5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 230.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 89122903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).