3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde

C6H8N2OS — CID 134272204

IUPAC3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCC(C)c1nsc(C=O)n1
InChIInChI=1S/C6H8N2OS/c1-4(2)6-7-5(3-9)10-8-6/h3-4H,1-2H3
InChIKeyFRPJMDIDDLKUQS-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.47
Rot. Bonds2

About 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde

3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde (PubChem CID 134272204) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde
PubChem CID134272204
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCC(C)c1nsc(C=O)n1
InChIInChI=1S/C6H8N2OS/c1-4(2)6-7-5(3-9)10-8-6/h3-4H,1-2H3
InChIKeyFRPJMDIDDLKUQS-UHFFFAOYSA-N
XLogP1.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde?
The IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde (CID 134272204) is 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde.
What is the SMILES notation for 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde?
The canonical SMILES for 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde is CC(C)c1nsc(C=O)n1.
What is the InChIKey of 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde?
The InChIKey is FRPJMDIDDLKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(2)6-7-5(3-9)10-8-6/h3-4H,1-2H3.
What are the key properties of 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde?
3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde has a molecular weight of 156.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde is sourced from PubChem (CID 134272204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).