2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

C9H8BrN3OS — CID 103911742

IUPAC2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1nnc(Br)s1
InChIInChI=1S/C9H8BrN3OS/c10-8-12-13-9(15-8)11-5-6-3-1-2-4-7(6)14/h1-4,14H,5H2,(H,11,13)
InChIKeyDSGSTYDAFXFVII-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.62
Rot. Bonds3

About 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (PubChem CID 103911742) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
PubChem CID103911742
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1nnc(Br)s1
InChIInChI=1S/C9H8BrN3OS/c10-8-12-13-9(15-8)11-5-6-3-1-2-4-7(6)14/h1-4,14H,5H2,(H,11,13)
InChIKeyDSGSTYDAFXFVII-UHFFFAOYSA-N
XLogP2.62
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(2-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624509
5-bromo-N-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64625511
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 64624741
5-bromo-N-[(4-bromophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64624499
5-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-1,3,4-thiadiazol-2-amine
CID 82748895
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 3550353
5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 112671804
5-bromo-N-(1,2-oxazol-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 79492914
2-[(2-bromoanilino)methyl]phenol;hydrochloride
CID 126460187
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 112549988
5-bromo-N-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622633
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (CID 103911742) is 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is Oc1ccccc1CNc1nnc(Br)s1.
What is the InChIKey of 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The InChIKey is DSGSTYDAFXFVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-8-12-13-9(15-8)11-5-6-3-1-2-4-7(6)14/h1-4,14H,5H2,(H,11,13).
What are the key properties of 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol has a molecular weight of 286.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 103911742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).