N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C13H12FN3OS — CID 2592809

IUPACN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyAPFLXDPBXBODSI-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2592809) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2592809
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyAPFLXDPBXBODSI-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2592809) is N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is Cc1ccc(NC(=O)CSc2ncccn2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is APFLXDPBXBODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 277.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2592809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).