3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile

C13H11N3S — CID 106514412

IUPAC3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
SMILESCCc1nc(=S)cc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C13H11N3S/c1-2-12-15-11(7-13(17)16-12)10-5-3-4-9(6-10)8-14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyISPFBQRISULHGN-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.24
Rot. Bonds2

About 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile

3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile (PubChem CID 106514412) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
PubChem CID106514412
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
SMILESCCc1nc(=S)cc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C13H11N3S/c1-2-12-15-11(7-13(17)16-12)10-5-3-4-9(6-10)8-14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyISPFBQRISULHGN-UHFFFAOYSA-N
XLogP3.24
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 94077043
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514135
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
CID 106515251
2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519576
6-(2,3-dichlorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514071
2-ethyl-6-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106515564
3-(2-sulfanylidene-3H-1,3-oxazol-4-yl)benzonitrile
CID 106798998
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile
CID 115279085
3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 55263306
3-[2-(4-ethyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile
CID 86217266
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
CID 144970383

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile?
The IUPAC name of 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile (CID 106514412) is 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile is CCc1nc(=S)cc(-c2cccc(C#N)c2)[nH]1.
What is the InChIKey of 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile?
The InChIKey is ISPFBQRISULHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-2-12-15-11(7-13(17)16-12)10-5-3-4-9(6-10)8-14/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile?
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 106514412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).