1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone

C12H17N3OS — CID 2436244

IUPAC1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCCCC1
InChIInChI=1S/C12H17N3OS/c16-11(15-8-3-1-2-4-9-15)10-17-12-13-6-5-7-14-12/h5-7H,1-4,8-10H2
InChIKeyXQZUXLNZOCMBPL-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.97
Rot. Bonds3

About 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2436244) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2436244
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCCCC1
InChIInChI=1S/C12H17N3OS/c16-11(15-8-3-1-2-4-9-15)10-17-12-13-6-5-7-14-12/h5-7H,1-4,8-10H2
InChIKeyXQZUXLNZOCMBPL-UHFFFAOYSA-N
XLogP1.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyrimidin-2-ylthio)-1-(pyrrolidin-1-yl)ethanone
CID 1084805
N-cyclopentyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 16318744
1-Azepan-1-yl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-ethanone
CID 647378
1-[(Pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752300
N-cyclohexyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 711869
1-(Azepan-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1429106
1-(3-Methylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 4433809
N-cyclopentyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 4618357
1-(2,6-Dimethylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 5200904
3-Pyrimidin-2-ylsulfanylazepan-2-one
CID 42896551
4-Pyrimidin-2-yl-1-thia-4-azaspiro[4.4]nonan-3-one
CID 102344130
N-tert-butyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 702529

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 2436244) is 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is XQZUXLNZOCMBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c16-11(15-8-3-1-2-4-9-15)10-17-12-13-6-5-7-14-12/h5-7H,1-4,8-10H2.
What are the key properties of 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 251.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2436244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).