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

C8H14BrN3OS — CID 104594238

IUPAC1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1nc(Br)cs1
InChIInChI=1S/C8H14BrN3OS/c1-6(13)4-10-2-3-11-8-12-7(9)5-14-8/h5-6,10,13H,2-4H2,1H3,(H,11,12)
InChIKeyOFOKXTLUIPLAKS-UHFFFAOYSA-N
MW280.19 g/mol
LogP1.29
Rot. Bonds6

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

1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol (PubChem CID 104594238) has the molecular formula C8H14BrN3OS and a molecular weight of 280.19 g/mol. Its IUPAC name is 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol
PubChem CID104594238
Molecular FormulaC8H14BrN3OS
Molecular Weight280.19 g/mol
Exact Mass279.00
IUPAC Name1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1nc(Br)cs1
InChIInChI=1S/C8H14BrN3OS/c1-6(13)4-10-2-3-11-8-12-7(9)5-14-8/h5-6,10,13H,2-4H2,1H3,(H,11,12)
InChIKeyOFOKXTLUIPLAKS-UHFFFAOYSA-N
XLogP1.29
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol?
The IUPAC name of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol (CID 104594238) is 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol is CC(O)CNCCNc1nc(Br)cs1.
What is the InChIKey of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol?
The InChIKey is OFOKXTLUIPLAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3OS/c1-6(13)4-10-2-3-11-8-12-7(9)5-14-8/h5-6,10,13H,2-4H2,1H3,(H,11,12).
What are the key properties of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol?
1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol has a molecular weight of 280.19 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethylamino]propan-2-ol is sourced from PubChem (CID 104594238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).