2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine

C17H21FN2S — CID 79328718

IUPAC2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1csc(-c2ccc(F)cc2)n1)CC
InChIInChI=1S/C17H21FN2S/c1-3-9-19-11-13(4-2)10-16-12-21-17(20-16)14-5-7-15(18)8-6-14/h5-8,10,12,19H,3-4,9,11H2,1-2H3
InChIKeyUKJHGMGHQHZDKW-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.74
Rot. Bonds7

About 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine

2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine (PubChem CID 79328718) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine
PubChem CID79328718
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1csc(-c2ccc(F)cc2)n1)CC
InChIInChI=1S/C17H21FN2S/c1-3-9-19-11-13(4-2)10-16-12-21-17(20-16)14-5-7-15(18)8-6-14/h5-8,10,12,19H,3-4,9,11H2,1-2H3
InChIKeyUKJHGMGHQHZDKW-UHFFFAOYSA-N
XLogP4.74
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.74
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 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine (CID 79328718) is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1csc(-c2ccc(F)cc2)n1)CC.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine?
The InChIKey is UKJHGMGHQHZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-3-9-19-11-13(4-2)10-16-12-21-17(20-16)14-5-7-15(18)8-6-14/h5-8,10,12,19H,3-4,9,11H2,1-2H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine?
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine has a molecular weight of 304.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79328718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).