5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H17N3O2S2 — CID 2456618

IUPAC5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCOc1ccc(OCCSc2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-2-7-17-10-3-5-11(6-4-10)18-8-9-19-13-16-15-12(14)20-13/h3-6H,2,7-9H2,1H3,(H2,14,15)
InChIKeyLRRRYXZLPAIBPP-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.08
Rot. Bonds8

About 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2456618) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2456618
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCOc1ccc(OCCSc2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-2-7-17-10-3-5-11(6-4-10)18-8-9-19-13-16-15-12(14)20-13/h3-6H,2,7-9H2,1H3,(H2,14,15)
InChIKeyLRRRYXZLPAIBPP-UHFFFAOYSA-N
XLogP3.08
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2456618) is 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCOc1ccc(OCCSc2nnc(N)s2)cc1.
What is the InChIKey of 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LRRRYXZLPAIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-7-17-10-3-5-11(6-4-10)18-8-9-19-13-16-15-12(14)20-13/h3-6H,2,7-9H2,1H3,(H2,14,15).
What are the key properties of 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 311.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2456618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).