3-naphthalen-1-yl-1H-benzimidazole-2-thione

C17H12N2S — CID 29067678

IUPAC3-naphthalen-1-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1cccc2ccccc12
InChIInChI=1S/C17H12N2S/c20-17-18-14-9-3-4-10-16(14)19(17)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,20)
InChIKeyUWMPXQYVITXTSH-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.84
Rot. Bonds1

About 3-naphthalen-1-yl-1H-benzimidazole-2-thione

3-naphthalen-1-yl-1H-benzimidazole-2-thione (PubChem CID 29067678) has the molecular formula C17H12N2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-naphthalen-1-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-naphthalen-1-yl-1H-benzimidazole-2-thione
PubChem CID29067678
Molecular FormulaC17H12N2S
Molecular Weight276.36 g/mol
Exact Mass276.07
IUPAC Name3-naphthalen-1-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1cccc2ccccc12
InChIInChI=1S/C17H12N2S/c20-17-18-14-9-3-4-10-16(14)19(17)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,20)
InChIKeyUWMPXQYVITXTSH-UHFFFAOYSA-N
XLogP4.84
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
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 3-naphthalen-1-yl-1H-benzimidazole-2-thione?
The IUPAC name of 3-naphthalen-1-yl-1H-benzimidazole-2-thione (CID 29067678) is 3-naphthalen-1-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-naphthalen-1-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-naphthalen-1-yl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1-c1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-yl-1H-benzimidazole-2-thione?
The InChIKey is UWMPXQYVITXTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S/c20-17-18-14-9-3-4-10-16(14)19(17)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,20).
What are the key properties of 3-naphthalen-1-yl-1H-benzimidazole-2-thione?
3-naphthalen-1-yl-1H-benzimidazole-2-thione has a molecular weight of 276.36 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 29067678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).