1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone

C11H15N3OS — CID 4672813

IUPAC1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCCC1
InChIInChI=1S/C11H15N3OS/c15-10(14-7-2-1-3-8-14)9-16-11-12-5-4-6-13-11/h4-6H,1-3,7-9H2
InChIKeyXNSHKMHGRVVMCN-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.58
Rot. Bonds3

About 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone

1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 4672813) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone
PubChem CID4672813
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCCC1
InChIInChI=1S/C11H15N3OS/c15-10(14-7-2-1-3-8-14)9-16-11-12-5-4-6-13-11/h4-6H,1-3,7-9H2
InChIKeyXNSHKMHGRVVMCN-UHFFFAOYSA-N
XLogP1.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone (CID 4672813) is 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is XNSHKMHGRVVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c15-10(14-7-2-1-3-8-14)9-16-11-12-5-4-6-13-11/h4-6H,1-3,7-9H2.
What are the key properties of 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone?
1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 237.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 4672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).