2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide

C13H13N3OS — CID 47128547

IUPAC2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESCSCC(=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C13H13N3OS/c1-18-9-12(17)16-11-7-14-13(15-8-11)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyBCMJUARPOYOPOY-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.45
Rot. Bonds4

About 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide

2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide (PubChem CID 47128547) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
PubChem CID47128547
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESCSCC(=O)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C13H13N3OS/c1-18-9-12(17)16-11-7-14-13(15-8-11)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyBCMJUARPOYOPOY-UHFFFAOYSA-N
XLogP2.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide (CID 47128547) is 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide is CSCC(=O)Nc1cnc(-c2ccccc2)nc1.
What is the InChIKey of 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The InChIKey is BCMJUARPOYOPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-18-9-12(17)16-11-7-14-13(15-8-11)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide has a molecular weight of 259.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 47128547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).