2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one

C9H8N2OS2 — CID 121204987

IUPAC2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccs2)[nH]c(=S)[nH]1
InChIInChI=1S/C9H8N2OS2/c12-8-5-6(10-9(13)11-8)4-7-2-1-3-14-7/h1-3,5H,4H2,(H2,10,11,12,13)
InChIKeyFXEUXLHKWAGYLU-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.08
Rot. Bonds2

About 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one

2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (PubChem CID 121204987) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
PubChem CID121204987
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccs2)[nH]c(=S)[nH]1
InChIInChI=1S/C9H8N2OS2/c12-8-5-6(10-9(13)11-8)4-7-2-1-3-14-7/h1-3,5H,4H2,(H2,10,11,12,13)
InChIKeyFXEUXLHKWAGYLU-UHFFFAOYSA-N
XLogP2.08
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Phenylsulfanyl)methyl]-2-sulfanyl-4-pyrimidinol
CID 1488634
6-((2-(thiophen-2-yl)ethyl)amino)pyrimidine-2,4(1H,3H)-dione
CID 121205397
Sbb041877
CID 786829
(2E)-N-(piperidylthioxomethyl)-3-(2-thienyl)prop-2-enamide
CID 738458
2,3-Dihydro-5-ethyl-6-(thien-2-ylmethyl)-2-thioxopyrimidin-4(1h)-one
CID 15866932
2,3-Dihydro-5-isopropyl-6-(thien-2-yl-methyl)-2-thioxopyrimidin-4(1h)-one
CID 15866933
6-(2-thienyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CID 33676451
5-Methyl-6-(2-thienylmethyl)-2-thioxo-2,3-dihydropyrimidin-4(1h)-one
CID 129750002
(5Z)-2-Sulfanylidene-5-[(2E)-3-(thiophen-2-YL)prop-2-EN-1-ylidene]imidazolidin-4-one
CID 6372477
6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 155815998
N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 738457
6-(2-Thienyl)-2,4(1H,3H)-pyrimidinedione
CID 24976310

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (CID 121204987) is 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is O=c1cc(Cc2cccs2)[nH]c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The InChIKey is FXEUXLHKWAGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c12-8-5-6(10-9(13)11-8)4-7-2-1-3-14-7/h1-3,5H,4H2,(H2,10,11,12,13).
What are the key properties of 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one has a molecular weight of 224.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 121204987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).