3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C12H18N4OS — CID 8010875

IUPAC3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCSCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4OS/c1-18-10-3-11(17)15-6-8-16(9-7-15)12-13-4-2-5-14-12/h2,4-5H,3,6-10H2,1H3
InChIKeyGOHYLYABBNHWCV-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.88
Rot. Bonds4

About 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 8010875) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID8010875
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCSCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4OS/c1-18-10-3-11(17)15-6-8-16(9-7-15)12-13-4-2-5-14-12/h2,4-5H,3,6-10H2,1H3
InChIKeyGOHYLYABBNHWCV-UHFFFAOYSA-N
XLogP0.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 8010875) is 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CSCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GOHYLYABBNHWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-18-10-3-11(17)15-6-8-16(9-7-15)12-13-4-2-5-14-12/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 266.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8010875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).