4-bromo-N-octyl-1,3-thiazol-2-amine

C11H19BrN2S — CID 115568968

IUPAC4-bromo-N-octyl-1,3-thiazol-2-amine
SMILESCCCCCCCCNc1nc(Br)cs1
InChIInChI=1S/C11H19BrN2S/c1-2-3-4-5-6-7-8-13-11-14-10(12)9-15-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyRWBBMPBTULYHGC-UHFFFAOYSA-N
MW291.26 g/mol
LogP4.68
Rot. Bonds8

About 4-bromo-N-octyl-1,3-thiazol-2-amine

4-bromo-N-octyl-1,3-thiazol-2-amine (PubChem CID 115568968) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-bromo-N-octyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-octyl-1,3-thiazol-2-amine
PubChem CID115568968
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name4-bromo-N-octyl-1,3-thiazol-2-amine
SMILESCCCCCCCCNc1nc(Br)cs1
InChIInChI=1S/C11H19BrN2S/c1-2-3-4-5-6-7-8-13-11-14-10(12)9-15-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyRWBBMPBTULYHGC-UHFFFAOYSA-N
XLogP4.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-bromo-N-octyl-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-octyl-1,3-thiazol-2-amine (CID 115568968) is 4-bromo-N-octyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-octyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-octyl-1,3-thiazol-2-amine is CCCCCCCCNc1nc(Br)cs1.
What is the InChIKey of 4-bromo-N-octyl-1,3-thiazol-2-amine?
The InChIKey is RWBBMPBTULYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S/c1-2-3-4-5-6-7-8-13-11-14-10(12)9-15-11/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-bromo-N-octyl-1,3-thiazol-2-amine?
4-bromo-N-octyl-1,3-thiazol-2-amine has a molecular weight of 291.26 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-octyl-1,3-thiazol-2-amine is sourced from PubChem (CID 115568968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).