[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol

C15H14N2S — CID 116879256

IUPAC[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
SMILESCc1ccc2cc(-c3cnc(CS)[nH]3)ccc2c1
InChIInChI=1S/C15H14N2S/c1-10-2-3-12-7-13(5-4-11(12)6-10)14-8-16-15(9-18)17-14/h2-8,18H,9H2,1H3,(H,16,17)
InChIKeyCWFVHEMGQWGFRP-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.97
Rot. Bonds2

About [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol

[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol (PubChem CID 116879256) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
PubChem CID116879256
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol
SMILESCc1ccc2cc(-c3cnc(CS)[nH]3)ccc2c1
InChIInChI=1S/C15H14N2S/c1-10-2-3-12-7-13(5-4-11(12)6-10)14-8-16-15(9-18)17-14/h2-8,18H,9H2,1H3,(H,16,17)
InChIKeyCWFVHEMGQWGFRP-UHFFFAOYSA-N
XLogP3.97
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The IUPAC name of [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol (CID 116879256) is [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol.
What is the SMILES notation for [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The canonical SMILES for [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol is Cc1ccc2cc(-c3cnc(CS)[nH]3)ccc2c1.
What is the InChIKey of [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
The InChIKey is CWFVHEMGQWGFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-2-3-12-7-13(5-4-11(12)6-10)14-8-16-15(9-18)17-14/h2-8,18H,9H2,1H3,(H,16,17).
What are the key properties of [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol?
[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol has a molecular weight of 254.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]methanethiol is sourced from PubChem (CID 116879256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).