3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione

C11H10N2S — CID 13160821

IUPAC3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione
SMILESC=CC(=C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H10N2S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)14/h3-7H,1-2H2,(H,12,14)
InChIKeyCYONHKLHVHGIGF-UHFFFAOYSA-N
MW202.28 g/mol
LogP3.36
Rot. Bonds2

About 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione

3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione (PubChem CID 13160821) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione
PubChem CID13160821
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione
SMILESC=CC(=C)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H10N2S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)14/h3-7H,1-2H2,(H,12,14)
InChIKeyCYONHKLHVHGIGF-UHFFFAOYSA-N
XLogP3.36
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione (CID 13160821) is 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione is C=CC(=C)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione?
The InChIKey is CYONHKLHVHGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)14/h3-7H,1-2H2,(H,12,14).
What are the key properties of 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione?
3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione has a molecular weight of 202.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 13160821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).