4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C9H5N3OS2 — CID 786829

IUPAC4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H5N3OS2/c10-4-5-7(6-2-1-3-15-6)11-9(14)12-8(5)13/h1-3H,(H2,11,12,13,14)
InChIKeyGLDIUGAQMAVELC-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.03
Rot. Bonds1

About 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 786829) has the molecular formula C9H5N3OS2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID786829
Molecular FormulaC9H5N3OS2
Molecular Weight235.29 g/mol
Exact Mass234.99
IUPAC Name4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H5N3OS2/c10-4-5-7(6-2-1-3-15-6)11-9(14)12-8(5)13/h1-3H,(H2,11,12,13,14)
InChIKeyGLDIUGAQMAVELC-UHFFFAOYSA-N
XLogP2.03
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-4,6-dithiophen-2-yl-1H-pyridine-3-carbonitrile
CID 2816326
2-(Methylthio)-6-oxo-4-(2-thienyl)-1,6-dihydropyrimidine-5-carbonitrile
CID 135445597
2-Oxo-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 698147
3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine
CID 825326
4-methylsulfinyl-2-oxo-6-(2-thienyl)-1H-pyridine-3-carbonitrile
CID 118725986
4-methylsulfanyl-2-oxo-6-(2-thienyl)-1H-pyridine-3-carbonitrile
CID 2743463
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
2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 137307525
2-Sulfanylidene-6-(thiophen-2-yl)-5-(trifluoroacetyl)-1,2-dihydropyridine-3-carbonitrile
CID 2308473
6-(2-thienyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CID 33676451
2-Mercapto-6-(thiophen-2-ylmethyl)pyrimidin-4-ol
CID 121204987

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 786829) is 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GLDIUGAQMAVELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS2/c10-4-5-7(6-2-1-3-15-6)11-9(14)12-8(5)13/h1-3H,(H2,11,12,13,14).
What are the key properties of 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 786829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).