3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol

C6H9BrN2OS — CID 79399606

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol
SMILESOCCCNc1nc(Br)cs1
InChIInChI=1S/C6H9BrN2OS/c7-5-4-11-6(9-5)8-2-1-3-10/h4,10H,1-3H2,(H,8,9)
InChIKeyZFOBXGAZFMMGII-UHFFFAOYSA-N
MW237.12 g/mol
LogP1.70
Rot. Bonds4

About 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol

3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol (PubChem CID 79399606) has the molecular formula C6H9BrN2OS and a molecular weight of 237.12 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol
PubChem CID79399606
Molecular FormulaC6H9BrN2OS
Molecular Weight237.12 g/mol
Exact Mass235.96
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol
SMILESOCCCNc1nc(Br)cs1
InChIInChI=1S/C6H9BrN2OS/c7-5-4-11-6(9-5)8-2-1-3-10/h4,10H,1-3H2,(H,8,9)
InChIKeyZFOBXGAZFMMGII-UHFFFAOYSA-N
XLogP1.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol (CID 79399606) is 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol is OCCCNc1nc(Br)cs1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol?
The InChIKey is ZFOBXGAZFMMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2OS/c7-5-4-11-6(9-5)8-2-1-3-10/h4,10H,1-3H2,(H,8,9).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol?
3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol has a molecular weight of 237.12 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)amino]propan-1-ol is sourced from PubChem (CID 79399606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).