1H-imidazol-2-yl thiocyanate

C4H3N3S — CID 55286128

IUPAC1H-imidazol-2-yl thiocyanate
SMILESN#CSc1ncc[nH]1
InChIInChI=1S/C4H3N3S/c5-3-8-4-6-1-2-7-4/h1-2H,(H,6,7)
InChIKeyLALPTTTZWPZTQP-UHFFFAOYSA-N
MW125.16 g/mol
LogP0.98
Rot. Bonds1

About 1H-imidazol-2-yl thiocyanate

1H-imidazol-2-yl thiocyanate (PubChem CID 55286128) has the molecular formula C4H3N3S and a molecular weight of 125.16 g/mol. Its IUPAC name is 1H-imidazol-2-yl thiocyanate.

Molecular Properties

Compound Name1H-imidazol-2-yl thiocyanate
PubChem CID55286128
Molecular FormulaC4H3N3S
Molecular Weight125.16 g/mol
Exact Mass125.00
IUPAC Name1H-imidazol-2-yl thiocyanate
SMILESN#CSc1ncc[nH]1
InChIInChI=1S/C4H3N3S/c5-3-8-4-6-1-2-7-4/h1-2H,(H,6,7)
InChIKeyLALPTTTZWPZTQP-UHFFFAOYSA-N
XLogP0.98
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.16
LogP ≤ 50.98
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 1H-imidazol-2-yl thiocyanate?
The IUPAC name of 1H-imidazol-2-yl thiocyanate (CID 55286128) is 1H-imidazol-2-yl thiocyanate.
What is the SMILES notation for 1H-imidazol-2-yl thiocyanate?
The canonical SMILES for 1H-imidazol-2-yl thiocyanate is N#CSc1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-yl thiocyanate?
The InChIKey is LALPTTTZWPZTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S/c5-3-8-4-6-1-2-7-4/h1-2H,(H,6,7).
What are the key properties of 1H-imidazol-2-yl thiocyanate?
1H-imidazol-2-yl thiocyanate has a molecular weight of 125.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl thiocyanate is sourced from PubChem (CID 55286128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).