3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one

C12H14FN3OS — CID 178139644

IUPAC3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one
SMILESCC(C)(N)C(c1ccc(F)cc1)c1nsc(=O)[nH]1
InChIInChI=1S/C12H14FN3OS/c1-12(2,14)9(10-15-11(17)18-16-10)7-3-5-8(13)6-4-7/h3-6,9H,14H2,1-2H3,(H,15,16,17)
InChIKeyBFZQURFQFBZSJY-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.84
Rot. Bonds3

About 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one

3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 178139644) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one
PubChem CID178139644
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one
SMILESCC(C)(N)C(c1ccc(F)cc1)c1nsc(=O)[nH]1
InChIInChI=1S/C12H14FN3OS/c1-12(2,14)9(10-15-11(17)18-16-10)7-3-5-8(13)6-4-7/h3-6,9H,14H2,1-2H3,(H,15,16,17)
InChIKeyBFZQURFQFBZSJY-UHFFFAOYSA-N
XLogP1.84
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one (CID 178139644) is 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one is CC(C)(N)C(c1ccc(F)cc1)c1nsc(=O)[nH]1.
What is the InChIKey of 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is BFZQURFQFBZSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-12(2,14)9(10-15-11(17)18-16-10)7-3-5-8(13)6-4-7/h3-6,9H,14H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one?
3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 267.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 178139644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).