2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial

C4H5N3S2 — CID 54550917

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial
SMILESNc1nnc(CC=S)s1
InChIInChI=1S/C4H5N3S2/c5-4-7-6-3(9-4)1-2-8/h2H,1H2,(H2,5,7)
InChIKeyPAKGUENZINEAFZ-UHFFFAOYSA-N
MW159.24 g/mol
LogP0.66
Rot. Bonds2

About 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial

2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial (PubChem CID 54550917) has the molecular formula C4H5N3S2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial
PubChem CID54550917
Molecular FormulaC4H5N3S2
Molecular Weight159.24 g/mol
Exact Mass158.99
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial
SMILESNc1nnc(CC=S)s1
InChIInChI=1S/C4H5N3S2/c5-4-7-6-3(9-4)1-2-8/h2H,1H2,(H2,5,7)
InChIKeyPAKGUENZINEAFZ-UHFFFAOYSA-N
XLogP0.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial (CID 54550917) is 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial is Nc1nnc(CC=S)s1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial?
The InChIKey is PAKGUENZINEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S2/c5-4-7-6-3(9-4)1-2-8/h2H,1H2,(H2,5,7).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial?
2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial has a molecular weight of 159.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethial is sourced from PubChem (CID 54550917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).