N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide

C13H17N3OS — CID 2976972

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC1CC2CCC1C2
InChIInChI=1S/C13H17N3OS/c17-12(8-18-13-14-4-1-5-15-13)16-11-7-9-2-3-10(11)6-9/h1,4-5,9-11H,2-3,6-8H2,(H,16,17)
InChIKeySXPIXKRRTYJLSJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.87
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2976972) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2976972
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC1CC2CCC1C2
InChIInChI=1S/C13H17N3OS/c17-12(8-18-13-14-4-1-5-15-13)16-11-7-9-2-3-10(11)6-9/h1,4-5,9-11H,2-3,6-8H2,(H,16,17)
InChIKeySXPIXKRRTYJLSJ-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2976972) is N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is SXPIXKRRTYJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-12(8-18-13-14-4-1-5-15-13)16-11-7-9-2-3-10(11)6-9/h1,4-5,9-11H,2-3,6-8H2,(H,16,17).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 263.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2976972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).