6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one

C10H7ClFN3OS — CID 7060705

IUPAC6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3OS/c11-6-3-5(1-2-7(6)12)15-8(13)4-9(16)14-10(15)17/h1-4H,13H2,(H,14,16,17)
InChIKeyHSQROUQLHBZFBH-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.27
Rot. Bonds1

About 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 7060705) has the molecular formula C10H7ClFN3OS and a molecular weight of 271.70 g/mol. Its IUPAC name is 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID7060705
Molecular FormulaC10H7ClFN3OS
Molecular Weight271.70 g/mol
Exact Mass271.00
IUPAC Name6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3OS/c11-6-3-5(1-2-7(6)12)15-8(13)4-9(16)14-10(15)17/h1-4H,13H2,(H,14,16,17)
InChIKeyHSQROUQLHBZFBH-UHFFFAOYSA-N
XLogP2.27
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one (CID 7060705) is 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HSQROUQLHBZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3OS/c11-6-3-5(1-2-7(6)12)15-8(13)4-9(16)14-10(15)17/h1-4H,13H2,(H,14,16,17).
What are the key properties of 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 271.70 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 7060705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).