2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

C16H20N4OS — CID 47055667

IUPAC2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCCNc1ncccn1
InChIInChI=1S/C16H20N4OS/c1-13(22-12-14-6-3-2-4-7-14)15(21)17-10-11-20-16-18-8-5-9-19-16/h2-9,13H,10-12H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyLLFWDDKNJWGMKZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.33
Rot. Bonds8

About 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (PubChem CID 47055667) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
PubChem CID47055667
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)NCCNc1ncccn1
InChIInChI=1S/C16H20N4OS/c1-13(22-12-14-6-3-2-4-7-14)15(21)17-10-11-20-16-18-8-5-9-19-16/h2-9,13H,10-12H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyLLFWDDKNJWGMKZ-UHFFFAOYSA-N
XLogP2.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (CID 47055667) is 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is CC(SCc1ccccc1)C(=O)NCCNc1ncccn1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The InChIKey is LLFWDDKNJWGMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-13(22-12-14-6-3-2-4-7-14)15(21)17-10-11-20-16-18-8-5-9-19-16/h2-9,13H,10-12H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 47055667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).