5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine

C13H13BrFN3S — CID 103359492

IUPAC5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCc2cc(Br)ccc2F)c1C1CC1
InChIInChI=1S/C13H13BrFN3S/c14-9-3-4-10(15)8(5-9)6-17-13-11(7-1-2-7)12(16)18-19-13/h3-5,7,17H,1-2,6H2,(H2,16,18)
InChIKeyWOJYNRRQOCIIPP-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.12
Rot. Bonds4

About 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine

5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine (PubChem CID 103359492) has the molecular formula C13H13BrFN3S and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine
PubChem CID103359492
Molecular FormulaC13H13BrFN3S
Molecular Weight342.24 g/mol
Exact Mass341.00
IUPAC Name5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCc2cc(Br)ccc2F)c1C1CC1
InChIInChI=1S/C13H13BrFN3S/c14-9-3-4-10(15)8(5-9)6-17-13-11(7-1-2-7)12(16)18-19-13/h3-5,7,17H,1-2,6H2,(H2,16,18)
InChIKeyWOJYNRRQOCIIPP-UHFFFAOYSA-N
XLogP4.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine (CID 103359492) is 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine is Nc1nsc(NCc2cc(Br)ccc2F)c1C1CC1.
What is the InChIKey of 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine?
The InChIKey is WOJYNRRQOCIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3S/c14-9-3-4-10(15)8(5-9)6-17-13-11(7-1-2-7)12(16)18-19-13/h3-5,7,17H,1-2,6H2,(H2,16,18).
What are the key properties of 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine?
5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).