(5-methyl-1H-imidazol-2-yl) thiocyanate

C5H5N3S — CID 24973133

IUPAC(5-methyl-1H-imidazol-2-yl) thiocyanate
SMILESCc1cnc(SC#N)[nH]1
InChIInChI=1S/C5H5N3S/c1-4-2-7-5(8-4)9-3-6/h2H,1H3,(H,7,8)
InChIKeyZLBCYLFZPLIEMW-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.29
Rot. Bonds1

About (5-methyl-1H-imidazol-2-yl) thiocyanate

(5-methyl-1H-imidazol-2-yl) thiocyanate (PubChem CID 24973133) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-2-yl) thiocyanate.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-2-yl) thiocyanate
PubChem CID24973133
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Name(5-methyl-1H-imidazol-2-yl) thiocyanate
SMILESCc1cnc(SC#N)[nH]1
InChIInChI=1S/C5H5N3S/c1-4-2-7-5(8-4)9-3-6/h2H,1H3,(H,7,8)
InChIKeyZLBCYLFZPLIEMW-UHFFFAOYSA-N
XLogP1.29
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-2-yl) thiocyanate?
The IUPAC name of (5-methyl-1H-imidazol-2-yl) thiocyanate (CID 24973133) is (5-methyl-1H-imidazol-2-yl) thiocyanate.
What is the SMILES notation for (5-methyl-1H-imidazol-2-yl) thiocyanate?
The canonical SMILES for (5-methyl-1H-imidazol-2-yl) thiocyanate is Cc1cnc(SC#N)[nH]1.
What is the InChIKey of (5-methyl-1H-imidazol-2-yl) thiocyanate?
The InChIKey is ZLBCYLFZPLIEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c1-4-2-7-5(8-4)9-3-6/h2H,1H3,(H,7,8).
What are the key properties of (5-methyl-1H-imidazol-2-yl) thiocyanate?
(5-methyl-1H-imidazol-2-yl) thiocyanate has a molecular weight of 139.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-2-yl) thiocyanate is sourced from PubChem (CID 24973133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).