5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile

C13H13N3OS — CID 171943377

IUPAC5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C13H13N3OS/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2
InChIKeyULQOYWLCYPTIIE-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.21
Rot. Bonds2

About 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile

5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile (PubChem CID 171943377) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
PubChem CID171943377
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C13H13N3OS/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2
InChIKeyULQOYWLCYPTIIE-UHFFFAOYSA-N
XLogP2.21
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile (CID 171943377) is 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile is N#Cc1ncc(C(=O)C2CC3CCC(C2)S3)cn1.
What is the InChIKey of 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The InChIKey is ULQOYWLCYPTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2.
What are the key properties of 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 171943377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).