3-isocyanato-4-methyl-1,2,5-thiadiazole

C4H3N3OS — CID 83913976

IUPAC3-isocyanato-4-methyl-1,2,5-thiadiazole
SMILESCc1nsnc1N=C=O
InChIInChI=1S/C4H3N3OS/c1-3-4(5-2-8)7-9-6-3/h1H3
InChIKeySEYQXOVZLGLIGG-UHFFFAOYSA-N
MW141.15 g/mol
LogP0.81
Rot. Bonds1

About 3-isocyanato-4-methyl-1,2,5-thiadiazole

3-isocyanato-4-methyl-1,2,5-thiadiazole (PubChem CID 83913976) has the molecular formula C4H3N3OS and a molecular weight of 141.15 g/mol. Its IUPAC name is 3-isocyanato-4-methyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-isocyanato-4-methyl-1,2,5-thiadiazole
PubChem CID83913976
Molecular FormulaC4H3N3OS
Molecular Weight141.15 g/mol
Exact Mass141.00
IUPAC Name3-isocyanato-4-methyl-1,2,5-thiadiazole
SMILESCc1nsnc1N=C=O
InChIInChI=1S/C4H3N3OS/c1-3-4(5-2-8)7-9-6-3/h1H3
InChIKeySEYQXOVZLGLIGG-UHFFFAOYSA-N
XLogP0.81
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-isocyanato-4-methyl-1,2,5-thiadiazole?
The IUPAC name of 3-isocyanato-4-methyl-1,2,5-thiadiazole (CID 83913976) is 3-isocyanato-4-methyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-isocyanato-4-methyl-1,2,5-thiadiazole?
The canonical SMILES for 3-isocyanato-4-methyl-1,2,5-thiadiazole is Cc1nsnc1N=C=O.
What is the InChIKey of 3-isocyanato-4-methyl-1,2,5-thiadiazole?
The InChIKey is SEYQXOVZLGLIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3OS/c1-3-4(5-2-8)7-9-6-3/h1H3.
What are the key properties of 3-isocyanato-4-methyl-1,2,5-thiadiazole?
3-isocyanato-4-methyl-1,2,5-thiadiazole has a molecular weight of 141.15 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methyl-1,2,5-thiadiazole is sourced from PubChem (CID 83913976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).