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

C13H14BrN3OS2 — CID 9206958

IUPAC5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
SMILESBrc1ccc(OCCSc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C13H14BrN3OS2/c14-9-1-5-11(6-2-9)18-7-8-19-13-17-16-12(20-13)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)
InChIKeyVWNNQTYAEHHOLY-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.05
Rot. Bonds7

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

5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine (PubChem CID 9206958) has the molecular formula C13H14BrN3OS2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
PubChem CID9206958
Molecular FormulaC13H14BrN3OS2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC Name5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
SMILESBrc1ccc(OCCSc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C13H14BrN3OS2/c14-9-1-5-11(6-2-9)18-7-8-19-13-17-16-12(20-13)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)
InChIKeyVWNNQTYAEHHOLY-UHFFFAOYSA-N
XLogP4.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.05
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-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine (CID 9206958) is 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine is Brc1ccc(OCCSc2nnc(NC3CC3)s2)cc1.
What is the InChIKey of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The InChIKey is VWNNQTYAEHHOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS2/c14-9-1-5-11(6-2-9)18-7-8-19-13-17-16-12(20-13)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16).
What are the key properties of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine has a molecular weight of 372.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9206958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).