1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone

C12H13N3OS — CID 45066470

IUPAC1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1cccnc1
InChIInChI=1S/C12H13N3OS/c1-7-10(8(2)16)11(15-12(17)14-7)9-4-3-5-13-6-9/h3-6,11H,1-2H3,(H2,14,15,17)
InChIKeyBPRCAZOVZSZIGW-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.46
Rot. Bonds2

About 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone

1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (PubChem CID 45066470) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
PubChem CID45066470
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1cccnc1
InChIInChI=1S/C12H13N3OS/c1-7-10(8(2)16)11(15-12(17)14-7)9-4-3-5-13-6-9/h3-6,11H,1-2H3,(H2,14,15,17)
InChIKeyBPRCAZOVZSZIGW-UHFFFAOYSA-N
XLogP1.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone with MolForge

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Related Compounds

1-[4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3389636
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
(2S)-3-acetyl-4-hydroxy-2-pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 7235878
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 45103568
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
CID 87171293
CID 87171293
(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3295721
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (CID 45066470) is 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is CC(=O)C1=C(C)NC(=S)NC1c1cccnc1.
What is the InChIKey of 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The InChIKey is BPRCAZOVZSZIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-7-10(8(2)16)11(15-12(17)14-7)9-4-3-5-13-6-9/h3-6,11H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone has a molecular weight of 247.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 45066470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).