3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide

C13H13N3OS — CID 2231493

IUPAC3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ncccn1
InChIInChI=1S/C13H13N3OS/c17-12(16-13-14-8-4-9-15-13)7-10-18-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H,14,15,16,17)
InChIKeyYNXXZWCDFBHUQB-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.60
Rot. Bonds5

About 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide

3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide (PubChem CID 2231493) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide
PubChem CID2231493
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1ncccn1
InChIInChI=1S/C13H13N3OS/c17-12(16-13-14-8-4-9-15-13)7-10-18-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H,14,15,16,17)
InChIKeyYNXXZWCDFBHUQB-UHFFFAOYSA-N
XLogP2.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide?
The IUPAC name of 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide (CID 2231493) is 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide is O=C(CCSc1ccccc1)Nc1ncccn1.
What is the InChIKey of 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide?
The InChIKey is YNXXZWCDFBHUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-12(16-13-14-8-4-9-15-13)7-10-18-11-5-2-1-3-6-11/h1-6,8-9H,7,10H2,(H,14,15,16,17).
What are the key properties of 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide?
3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide has a molecular weight of 259.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 2231493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).