4-isocyanato-1,3-thiazole

C4H2N2OS — CID 63024242

IUPAC4-isocyanato-1,3-thiazole
SMILESO=C=Nc1cscn1
InChIInChI=1S/C4H2N2OS/c7-2-5-4-1-8-3-6-4/h1,3H
InChIKeyAFBAYTDHAGGXFP-UHFFFAOYSA-N
MW126.14 g/mol
LogP1.11
Rot. Bonds1

About 4-isocyanato-1,3-thiazole

4-isocyanato-1,3-thiazole (PubChem CID 63024242) has the molecular formula C4H2N2OS and a molecular weight of 126.14 g/mol. Its IUPAC name is 4-isocyanato-1,3-thiazole.

Molecular Properties

Compound Name4-isocyanato-1,3-thiazole
PubChem CID63024242
Molecular FormulaC4H2N2OS
Molecular Weight126.14 g/mol
Exact Mass125.99
IUPAC Name4-isocyanato-1,3-thiazole
SMILESO=C=Nc1cscn1
InChIInChI=1S/C4H2N2OS/c7-2-5-4-1-8-3-6-4/h1,3H
InChIKeyAFBAYTDHAGGXFP-UHFFFAOYSA-N
XLogP1.11
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.14
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1,3-thiazole?
The IUPAC name of 4-isocyanato-1,3-thiazole (CID 63024242) is 4-isocyanato-1,3-thiazole.
What is the SMILES notation for 4-isocyanato-1,3-thiazole?
The canonical SMILES for 4-isocyanato-1,3-thiazole is O=C=Nc1cscn1.
What is the InChIKey of 4-isocyanato-1,3-thiazole?
The InChIKey is AFBAYTDHAGGXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2OS/c7-2-5-4-1-8-3-6-4/h1,3H.
What are the key properties of 4-isocyanato-1,3-thiazole?
4-isocyanato-1,3-thiazole has a molecular weight of 126.14 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1,3-thiazole is sourced from PubChem (CID 63024242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).