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

C10H10BrN3OS2 — CID 2468640

IUPAC5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCOc2cccc(Br)c2)s1
InChIInChI=1S/C10H10BrN3OS2/c11-7-2-1-3-8(6-7)15-4-5-16-10-14-13-9(12)17-10/h1-3,6H,4-5H2,(H2,12,13)
InChIKeyYGCZLBWHYOWFHO-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.05
Rot. Bonds5

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

5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2468640) has the molecular formula C10H10BrN3OS2 and a molecular weight of 332.25 g/mol. Its IUPAC name is 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2468640
Molecular FormulaC10H10BrN3OS2
Molecular Weight332.25 g/mol
Exact Mass330.94
IUPAC Name5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCOc2cccc(Br)c2)s1
InChIInChI=1S/C10H10BrN3OS2/c11-7-2-1-3-8(6-7)15-4-5-16-10-14-13-9(12)17-10/h1-3,6H,4-5H2,(H2,12,13)
InChIKeyYGCZLBWHYOWFHO-UHFFFAOYSA-N
XLogP3.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2468640) is 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCCOc2cccc(Br)c2)s1.
What is the InChIKey of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YGCZLBWHYOWFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS2/c11-7-2-1-3-8(6-7)15-4-5-16-10-14-13-9(12)17-10/h1-3,6H,4-5H2,(H2,12,13).
What are the key properties of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 332.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2468640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).