3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione

C14H11BrN2S — CID 81335829

IUPAC3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H11BrN2S/c1-9-8-16-14(18)17(9)13-5-3-10-6-12(15)4-2-11(10)7-13/h2-8H,1H3,(H,16,18)
InChIKeyJMHGFHHUFSNHFZ-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.76
Rot. Bonds1

About 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione

3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335829) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335829
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H11BrN2S/c1-9-8-16-14(18)17(9)13-5-3-10-6-12(15)4-2-11(10)7-13/h2-8H,1H3,(H,16,18)
InChIKeyJMHGFHHUFSNHFZ-UHFFFAOYSA-N
XLogP4.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.76
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-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione (CID 81335829) is 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1-c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is JMHGFHHUFSNHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-9-8-16-14(18)17(9)13-5-3-10-6-12(15)4-2-11(10)7-13/h2-8H,1H3,(H,16,18).
What are the key properties of 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione?
3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 319.23 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).