5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

C11H13BrN4OS2 — CID 119041695

IUPAC5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2ccc(Br)cn2)s1
InChIInChI=1S/C11H13BrN4OS2/c1-17-5-4-13-10-15-16-11(19-10)18-7-9-3-2-8(12)6-14-9/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyVYJHEEWUJHXJGD-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.05
Rot. Bonds7

About 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 119041695) has the molecular formula C11H13BrN4OS2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
PubChem CID119041695
Molecular FormulaC11H13BrN4OS2
Molecular Weight361.29 g/mol
Exact Mass359.97
IUPAC Name5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2ccc(Br)cn2)s1
InChIInChI=1S/C11H13BrN4OS2/c1-17-5-4-13-10-15-16-11(19-10)18-7-9-3-2-8(12)6-14-9/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyVYJHEEWUJHXJGD-UHFFFAOYSA-N
XLogP3.05
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.05
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-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (CID 119041695) is 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCc2ccc(Br)cn2)s1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VYJHEEWUJHXJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS2/c1-17-5-4-13-10-15-16-11(19-10)18-7-9-3-2-8(12)6-14-9/h2-3,6H,4-5,7H2,1H3,(H,13,15).
What are the key properties of 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 361.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 119041695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).