5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine

C8H12N4S — CID 139499418

IUPAC5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCC2=NC2)s1
InChIInChI=1S/C8H12N4S/c9-8-12-11-7(13-8)4-2-1-3-6-5-10-6/h1-5H2,(H2,9,12)
InChIKeyUEHIMLMEZIWBIZ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.29
Rot. Bonds5

About 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine

5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine (PubChem CID 139499418) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine
PubChem CID139499418
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCC2=NC2)s1
InChIInChI=1S/C8H12N4S/c9-8-12-11-7(13-8)4-2-1-3-6-5-10-6/h1-5H2,(H2,9,12)
InChIKeyUEHIMLMEZIWBIZ-UHFFFAOYSA-N
XLogP1.29
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine (CID 139499418) is 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CCCCC2=NC2)s1.
What is the InChIKey of 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UEHIMLMEZIWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c9-8-12-11-7(13-8)4-2-1-3-6-5-10-6/h1-5H2,(H2,9,12).
What are the key properties of 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine?
5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 196.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2H-azirin-3-yl)butyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 139499418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).