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

C12H11N3OS — CID 3244599

IUPAC1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C12H11N3OS/c1-7(16)9-10(13)14-11(15-12(9)17)8-5-3-2-4-6-8/h2-6H,1H3,(H3,13,14,15,17)
InChIKeyMYASUYIITPVZLT-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.59
Rot. Bonds2

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

1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 3244599) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID3244599
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C12H11N3OS/c1-7(16)9-10(13)14-11(15-12(9)17)8-5-3-2-4-6-8/h2-6H,1H3,(H3,13,14,15,17)
InChIKeyMYASUYIITPVZLT-UHFFFAOYSA-N
XLogP2.59
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 3244599) is 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is MYASUYIITPVZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-7(16)9-10(13)14-11(15-12(9)17)8-5-3-2-4-6-8/h2-6H,1H3,(H3,13,14,15,17).
What are the key properties of 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 245.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 3244599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).