5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C9H12BrN3S — CID 103844168

IUPAC5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESBrc1nnc(NCCC2=CCCC2)s1
InChIInChI=1S/C9H12BrN3S/c10-8-12-13-9(14-8)11-6-5-7-3-1-2-4-7/h3H,1-2,4-6H2,(H,11,13)
InChIKeyQMCXJIHDBUHGKW-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.21
Rot. Bonds4

About 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103844168) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID103844168
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESBrc1nnc(NCCC2=CCCC2)s1
InChIInChI=1S/C9H12BrN3S/c10-8-12-13-9(14-8)11-6-5-7-3-1-2-4-7/h3H,1-2,4-6H2,(H,11,13)
InChIKeyQMCXJIHDBUHGKW-UHFFFAOYSA-N
XLogP3.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 103844168) is 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Brc1nnc(NCCC2=CCCC2)s1.
What is the InChIKey of 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is QMCXJIHDBUHGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c10-8-12-13-9(14-8)11-6-5-7-3-1-2-4-7/h3H,1-2,4-6H2,(H,11,13).
What are the key properties of 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 274.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103844168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).