4-pent-1-yn-3-ylthiadiazole

C7H8N2S — CID 173036432

IUPAC4-pent-1-yn-3-ylthiadiazole
SMILESC#CC(CC)c1csnn1
InChIInChI=1S/C7H8N2S/c1-3-6(4-2)7-5-10-9-8-7/h1,5-6H,4H2,2H3
InChIKeyROSIUSQUGCHDNU-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.66
Rot. Bonds2

About 4-pent-1-yn-3-ylthiadiazole

4-pent-1-yn-3-ylthiadiazole (PubChem CID 173036432) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-pent-1-yn-3-ylthiadiazole.

Molecular Properties

Compound Name4-pent-1-yn-3-ylthiadiazole
PubChem CID173036432
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name4-pent-1-yn-3-ylthiadiazole
SMILESC#CC(CC)c1csnn1
InChIInChI=1S/C7H8N2S/c1-3-6(4-2)7-5-10-9-8-7/h1,5-6H,4H2,2H3
InChIKeyROSIUSQUGCHDNU-UHFFFAOYSA-N
XLogP1.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Propylthiadiazole
CID 12679018
4-Isopropyl-[1,2,3]thiadiazole
CID 12522270
Thiadiazolylcyclopropane
CID 57002534
Isobutylthiadiazole
CID 118148363
4-Butylthiadiazole
CID 19903308
4-Cyclobutylthiadiazole
CID 146168347
1-(Thiadiazol-4-yl)propane-1-thiol
CID 57280063
4-(2,2-Dimethylpropyl)thiadiazole
CID 58612134
4-(Cyclopropylmethyl)thiadiazole
CID 69450311
4-Butan-2-ylthiadiazole
CID 89062266
4-Pent-4-ynylthiadiazole
CID 90876835
4-(3-Methylbutyl)thiadiazole
CID 138606593

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-yn-3-ylthiadiazole?
The IUPAC name of 4-pent-1-yn-3-ylthiadiazole (CID 173036432) is 4-pent-1-yn-3-ylthiadiazole.
What is the SMILES notation for 4-pent-1-yn-3-ylthiadiazole?
The canonical SMILES for 4-pent-1-yn-3-ylthiadiazole is C#CC(CC)c1csnn1.
What is the InChIKey of 4-pent-1-yn-3-ylthiadiazole?
The InChIKey is ROSIUSQUGCHDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-3-6(4-2)7-5-10-9-8-7/h1,5-6H,4H2,2H3.
What are the key properties of 4-pent-1-yn-3-ylthiadiazole?
4-pent-1-yn-3-ylthiadiazole has a molecular weight of 152.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-yn-3-ylthiadiazole is sourced from PubChem (CID 173036432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).