2-benzylsulfanyl-N-pyrimidin-2-ylacetamide

C13H13N3OS — CID 4167092

IUPAC2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ncccn1
InChIInChI=1S/C13H13N3OS/c17-12(16-13-14-7-4-8-15-13)10-18-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15,16,17)
InChIKeyYJXRLPHCMDDOEG-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.35
Rot. Bonds5

About 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide

2-benzylsulfanyl-N-pyrimidin-2-ylacetamide (PubChem CID 4167092) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
PubChem CID4167092
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
SMILESO=C(CSCc1ccccc1)Nc1ncccn1
InChIInChI=1S/C13H13N3OS/c17-12(16-13-14-7-4-8-15-13)10-18-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15,16,17)
InChIKeyYJXRLPHCMDDOEG-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-phenylacetamide
CID 584914
4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
CID 63650192
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-(2-amino-2-methylpropyl)sulfanyl-N-pyrimidin-2-ylacetamide
CID 66222087
2-benzylsulfanyl-N-(2-iodophenyl)acetamide
CID 4779995
2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide
CID 66112760
2-benzylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 25039698
2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
CID 4176805
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886
2-(2-aminopropylsulfanyl)-N-pyrimidin-2-ylacetamide
CID 66217003
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide (CID 4167092) is 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide is O=C(CSCc1ccccc1)Nc1ncccn1.
What is the InChIKey of 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide?
The InChIKey is YJXRLPHCMDDOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-12(16-13-14-7-4-8-15-13)10-18-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15,16,17).
What are the key properties of 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide?
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide has a molecular weight of 259.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 4167092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).