6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C10H7N3OS2 — CID 155815998

IUPAC6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)s1
InChIInChI=1S/C10H7N3OS2/c1-5-2-3-7(16-5)8-6(4-11)9(14)13-10(15)12-8/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyPOPBFIQTJGOUQM-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.34
Rot. Bonds1

About 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 155815998) has the molecular formula C10H7N3OS2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID155815998
Molecular FormulaC10H7N3OS2
Molecular Weight249.32 g/mol
Exact Mass249.00
IUPAC Name6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)s1
InChIInChI=1S/C10H7N3OS2/c1-5-2-3-7(16-5)8-6(4-11)9(14)13-10(15)12-8/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyPOPBFIQTJGOUQM-UHFFFAOYSA-N
XLogP2.34
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.34
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 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 155815998) is 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)s1.
What is the InChIKey of 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is POPBFIQTJGOUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS2/c1-5-2-3-7(16-5)8-6(4-11)9(14)13-10(15)12-8/h2-3H,1H3,(H2,12,13,14,15).
What are the key properties of 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 249.32 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylthiophen-2-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 155815998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).