1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

C16H17N3O2S — CID 831358

IUPAC1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C16H17N3O2S/c1-11(20)13-15(19-7-9-21-10-8-19)17-14(18-16(13)22)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,18,22)
InChIKeyXTLZLNBKOYKRQK-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.85
Rot. Bonds3

About 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 831358) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID831358
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C16H17N3O2S/c1-11(20)13-15(19-7-9-21-10-8-19)17-14(18-16(13)22)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,18,22)
InChIKeyXTLZLNBKOYKRQK-UHFFFAOYSA-N
XLogP2.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 831358) is 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCOCC2)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is XTLZLNBKOYKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11(20)13-15(19-7-9-21-10-8-19)17-14(18-16(13)22)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,18,22).
What are the key properties of 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 315.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-morpholin-4-yl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 831358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).