7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H9FN4OS2 — CID 43304115

IUPAC7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cc(F)ccc1SCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H9FN4OS2/c13-7-1-2-10(9(14)3-7)19-5-8-4-11(18)17-12(16-8)20-6-15-17/h1-4,6H,5,14H2
InChIKeyQBSUIRABHWOBOA-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.16
Rot. Bonds3

About 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 43304115) has the molecular formula C12H9FN4OS2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID43304115
Molecular FormulaC12H9FN4OS2
Molecular Weight308.36 g/mol
Exact Mass308.02
IUPAC Name7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cc(F)ccc1SCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H9FN4OS2/c13-7-1-2-10(9(14)3-7)19-5-8-4-11(18)17-12(16-8)20-6-15-17/h1-4,6H,5,14H2
InChIKeyQBSUIRABHWOBOA-UHFFFAOYSA-N
XLogP2.16
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 43304115) is 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Nc1cc(F)ccc1SCc1cc(=O)n2ncsc2n1.
What is the InChIKey of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QBSUIRABHWOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS2/c13-7-1-2-10(9(14)3-7)19-5-8-4-11(18)17-12(16-8)20-6-15-17/h1-4,6H,5,14H2.
What are the key properties of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 308.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 43304115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).