N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H9ClFN3OS — CID 592739

IUPACN-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3OS/c13-9-6-8(2-3-10(9)14)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyVOUKQBVTFOAUNJ-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.00
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 592739) has the molecular formula C12H9ClFN3OS and a molecular weight of 297.74 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID592739
Molecular FormulaC12H9ClFN3OS
Molecular Weight297.74 g/mol
Exact Mass297.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3OS/c13-9-6-8(2-3-10(9)14)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyVOUKQBVTFOAUNJ-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 592739) is N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is VOUKQBVTFOAUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3OS/c13-9-6-8(2-3-10(9)14)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 297.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 592739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).