propyl 1,3,4-thiadiazole-2-carboxylate

C6H8N2O2S — CID 143650138

IUPACpropyl 1,3,4-thiadiazole-2-carboxylate
SMILESCCCOC(=O)c1nncs1
InChIInChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-8-7-4-11-5/h4H,2-3H2,1H3
InChIKeyHRXYFOYKTAVUST-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.10
Rot. Bonds3

About propyl 1,3,4-thiadiazole-2-carboxylate

propyl 1,3,4-thiadiazole-2-carboxylate (PubChem CID 143650138) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is propyl 1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namepropyl 1,3,4-thiadiazole-2-carboxylate
PubChem CID143650138
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namepropyl 1,3,4-thiadiazole-2-carboxylate
SMILESCCCOC(=O)c1nncs1
InChIInChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-8-7-4-11-5/h4H,2-3H2,1H3
InChIKeyHRXYFOYKTAVUST-UHFFFAOYSA-N
XLogP1.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 1,3-thiazole-4-carboxylate
CID 62038839
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
butyl 4-hydroxy-1,3-thiazole-2-carboxylate
CID 172999884
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
1,3,4-oxadiazole;1,3,4-thiadiazole-2-carboxamide
CID 159774252
propyl 3,6-dimethylpyridazine-4-carboxylate
CID 104671102
propyl 3,5-ditert-butylbenzoate
CID 70182189
propyl 3-chloro-1,2-thiazole-5-carboxylate
CID 150025641
2-methyl-4-oxo-2-sulfamoyl-4-(1,3,4-thiadiazol-2-yl)butanamide
CID 54499884
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
2-(1,3,4-thiadiazol-2-yloxy)acetamide
CID 18602116
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612

Frequently Asked Questions

What is the IUPAC name of propyl 1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of propyl 1,3,4-thiadiazole-2-carboxylate (CID 143650138) is propyl 1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for propyl 1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for propyl 1,3,4-thiadiazole-2-carboxylate is CCCOC(=O)c1nncs1.
What is the InChIKey of propyl 1,3,4-thiadiazole-2-carboxylate?
The InChIKey is HRXYFOYKTAVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-8-7-4-11-5/h4H,2-3H2,1H3.
What are the key properties of propyl 1,3,4-thiadiazole-2-carboxylate?
propyl 1,3,4-thiadiazole-2-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 143650138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).