6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione

C17H12N4S — CID 134422505

IUPAC6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione
SMILESCc1ncc(C#Cc2ccc3cc4[nH]c(=S)[nH]c4cc3c2)[nH]1
InChIInChI=1S/C17H12N4S/c1-10-18-9-14(19-10)5-3-11-2-4-12-7-15-16(8-13(12)6-11)21-17(22)20-15/h2,4,6-9H,1H3,(H,18,19)(H2,20,21,22)
InChIKeyICNDWWCIFPKMLK-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.81
Rot. Bonds

About 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione

6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione (PubChem CID 134422505) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione.

Molecular Properties

Compound Name6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione
PubChem CID134422505
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione
SMILESCc1ncc(C#Cc2ccc3cc4[nH]c(=S)[nH]c4cc3c2)[nH]1
InChIInChI=1S/C17H12N4S/c1-10-18-9-14(19-10)5-3-11-2-4-12-7-15-16(8-13(12)6-11)21-17(22)20-15/h2,4,6-9H,1H3,(H,18,19)(H2,20,21,22)
InChIKeyICNDWWCIFPKMLK-UHFFFAOYSA-N
XLogP3.81
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
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 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione?
The IUPAC name of 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione (CID 134422505) is 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione.
What is the SMILES notation for 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione?
The canonical SMILES for 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione is Cc1ncc(C#Cc2ccc3cc4[nH]c(=S)[nH]c4cc3c2)[nH]1.
What is the InChIKey of 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione?
The InChIKey is ICNDWWCIFPKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c1-10-18-9-14(19-10)5-3-11-2-4-12-7-15-16(8-13(12)6-11)21-17(22)20-15/h2,4,6-9H,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione?
6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione has a molecular weight of 304.38 g/mol, XLogP of 3.81, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methyl-1H-imidazol-5-yl)ethynyl]-1,3-dihydrobenzo[f]benzimidazole-2-thione is sourced from PubChem (CID 134422505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).