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

C7H7N3S — CID 67989293

IUPAC2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile
SMILESCC(C#N)c1cc(=S)nc[nH]1
InChIInChI=1S/C7H7N3S/c1-5(3-8)6-2-7(11)10-4-9-6/h2,4-5H,1H3,(H,9,10,11)
InChIKeyMYYNLQQPOBPCAV-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.77
Rot. Bonds1

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

2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile (PubChem CID 67989293) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile
PubChem CID67989293
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile
SMILESCC(C#N)c1cc(=S)nc[nH]1
InChIInChI=1S/C7H7N3S/c1-5(3-8)6-2-7(11)10-4-9-6/h2,4-5H,1H3,(H,9,10,11)
InChIKeyMYYNLQQPOBPCAV-UHFFFAOYSA-N
XLogP1.77
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.77
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)propanenitrile?
The IUPAC name of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile (CID 67989293) is 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile.
What is the SMILES notation for 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile?
The canonical SMILES for 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile is CC(C#N)c1cc(=S)nc[nH]1.
What is the InChIKey of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile?
The InChIKey is MYYNLQQPOBPCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c1-5(3-8)6-2-7(11)10-4-9-6/h2,4-5H,1H3,(H,9,10,11).
What are the key properties of 2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile?
2-(4-sulfanylidene-1H-pyrimidin-6-yl)propanenitrile has a molecular weight of 165.22 g/mol, XLogP of 1.77, 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)propanenitrile is sourced from PubChem (CID 67989293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).