4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine

C9H13BrN2OS — CID 106405047

IUPAC4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine
SMILESC=CCCOCCNc1nc(Br)cs1
InChIInChI=1S/C9H13BrN2OS/c1-2-3-5-13-6-4-11-9-12-8(10)7-14-9/h2,7H,1,3-6H2,(H,11,12)
InChIKeyGNDRWUOOXVUBNO-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.91
Rot. Bonds7

About 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine

4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine (PubChem CID 106405047) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine
PubChem CID106405047
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine
SMILESC=CCCOCCNc1nc(Br)cs1
InChIInChI=1S/C9H13BrN2OS/c1-2-3-5-13-6-4-11-9-12-8(10)7-14-9/h2,7H,1,3-6H2,(H,11,12)
InChIKeyGNDRWUOOXVUBNO-UHFFFAOYSA-N
XLogP2.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine (CID 106405047) is 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine is C=CCCOCCNc1nc(Br)cs1.
What is the InChIKey of 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine?
The InChIKey is GNDRWUOOXVUBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-2-3-5-13-6-4-11-9-12-8(10)7-14-9/h2,7H,1,3-6H2,(H,11,12).
What are the key properties of 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine?
4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine has a molecular weight of 277.19 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 106405047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).