2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile

C6H5N3S — CID 67989267

IUPAC2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile
SMILESN#CCc1cc(=S)nc[nH]1
InChIInChI=1S/C6H5N3S/c7-2-1-5-3-6(10)9-4-8-5/h3-4H,1H2,(H,8,9,10)
InChIKeyGWSWDBXEOBMLMX-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.21
Rot. Bonds1

About 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile

2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile (PubChem CID 67989267) has the molecular formula C6H5N3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile
PubChem CID67989267
Molecular FormulaC6H5N3S
Molecular Weight151.19 g/mol
Exact Mass151.02
IUPAC Name2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile
SMILESN#CCc1cc(=S)nc[nH]1
InChIInChI=1S/C6H5N3S/c7-2-1-5-3-6(10)9-4-8-5/h3-4H,1H2,(H,8,9,10)
InChIKeyGWSWDBXEOBMLMX-UHFFFAOYSA-N
XLogP1.21
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile?
The IUPAC name of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile (CID 67989267) is 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile.
What is the SMILES notation for 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile?
The canonical SMILES for 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile is N#CCc1cc(=S)nc[nH]1.
What is the InChIKey of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile?
The InChIKey is GWSWDBXEOBMLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S/c7-2-1-5-3-6(10)9-4-8-5/h3-4H,1H2,(H,8,9,10).
What are the key properties of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile?
2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile has a molecular weight of 151.19 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylidene-1H-pyrimidin-6-yl)acetonitrile is sourced from PubChem (CID 67989267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).