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

C13H14N2OS — CID 2830908

IUPAC1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIInChI=1S/C13H14N2OS/c1-8-11(9(2)16)12(15-13(17)14-8)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H2,14,15,17)
InChIKeyLNEORDPBXILARP-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.07
Rot. Bonds2

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

1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (PubChem CID 2830908) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
PubChem CID2830908
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIInChI=1S/C13H14N2OS/c1-8-11(9(2)16)12(15-13(17)14-8)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H2,14,15,17)
InChIKeyLNEORDPBXILARP-UHFFFAOYSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
5-acetyl-4,6-diphenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2987521
1,2,3,4,5,6,7,8-Octahydro-4-phenylquinazoline-2,5-dione
CID 4566093
5-Acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 592640
7,7-dimethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 4149141
4-(4-Methylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 4180738
4-(2-Fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2912658
(4-Ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(phenyl)methanone
CID 3347949
6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 2900470
5-Benzyl-6-methylthiouracil
CID 697326
Methyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2728918
N-((2-Mercapto-4-methyl-6-oxo-1(6H)-pyrimidinyl)methyl)benzamide
CID 775333

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone (CID 2830908) is 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is CC(=O)C1=C(C)NC(=S)NC1c1ccccc1.
What is the InChIKey of 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
The InChIKey is LNEORDPBXILARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-11(9(2)16)12(15-13(17)14-8)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone?
1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone has a molecular weight of 246.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 2830908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).