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

C4H3N3OS — CID 83913977

IUPAC3-isocyanato-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(N=C=O)ns1
InChIInChI=1S/C4H3N3OS/c1-3-6-4(5-2-8)7-9-3/h1H3
InChIKeyVZMVHOMJROSMDR-UHFFFAOYSA-N
MW141.16 g/mol
LogP0.81
Rot. Bonds1

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

3-isocyanato-5-methyl-1,2,4-thiadiazole (PubChem CID 83913977) has the molecular formula C4H3N3OS and a molecular weight of 141.16 g/mol. Its IUPAC name is 3-isocyanato-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-isocyanato-5-methyl-1,2,4-thiadiazole
PubChem CID83913977
Molecular FormulaC4H3N3OS
Molecular Weight141.16 g/mol
Exact Mass141.00
IUPAC Name3-isocyanato-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(N=C=O)ns1
InChIInChI=1S/C4H3N3OS/c1-3-6-4(5-2-8)7-9-3/h1H3
InChIKeyVZMVHOMJROSMDR-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 ≤ 500141.16
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-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-isocyanato-5-methyl-1,2,4-thiadiazole (CID 83913977) is 3-isocyanato-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-isocyanato-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-isocyanato-5-methyl-1,2,4-thiadiazole is Cc1nc(N=C=O)ns1.
What is the InChIKey of 3-isocyanato-5-methyl-1,2,4-thiadiazole?
The InChIKey is VZMVHOMJROSMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3OS/c1-3-6-4(5-2-8)7-9-3/h1H3.
What are the key properties of 3-isocyanato-5-methyl-1,2,4-thiadiazole?
3-isocyanato-5-methyl-1,2,4-thiadiazole has a molecular weight of 141.16 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-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 83913977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).