ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile

C12H13N3OS — CID 170981621

IUPACethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
SMILESCC.Cc1cc(C#N)c2c(=S)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H7N3OS.C2H6/c1-5-2-6(4-11)8-7(3-5)12-10(14)13-9(8)15;1-2/h2-3H,1H3,(H2,12,13,14,15);1-2H3
InChIKeyRXYYVDZKAYZJOR-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.79
Rot. Bonds

About ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile

ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile (PubChem CID 170981621) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile.

Molecular Properties

Compound Nameethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
PubChem CID170981621
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Nameethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
SMILESCC.Cc1cc(C#N)c2c(=S)[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H7N3OS.C2H6/c1-5-2-6(4-11)8-7(3-5)12-10(14)13-9(8)15;1-2/h2-3H,1H3,(H2,12,13,14,15);1-2H3
InChIKeyRXYYVDZKAYZJOR-UHFFFAOYSA-N
XLogP2.79
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile
CID 170981622
ethane;5-methyl-1,3-dihydrobenzimidazol-2-one
CID 90978639
2-bromo-6-methyl-1H-benzimidazole-4-carbonitrile
CID 130052815
ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
CID 143097394
2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656537
3-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656623
3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane
CID 170981249
6-ethyl-5-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 819711
5,6,7,8-tetramethyl-4-oxo-1H-quinoline-3-carbonitrile
CID 18738657
CID 89010691
CID 89010691
5-cyano-3-methyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 82410221
2,3-diformyl-5-methylbenzonitrile
CID 170996170

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile?
The IUPAC name of ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile (CID 170981621) is ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile.
What is the SMILES notation for ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile?
The canonical SMILES for ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile is CC.Cc1cc(C#N)c2c(=S)[nH]c(=O)[nH]c2c1.
What is the InChIKey of ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile?
The InChIKey is RXYYVDZKAYZJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS.C2H6/c1-5-2-6(4-11)8-7(3-5)12-10(14)13-9(8)15;1-2/h2-3H,1H3,(H2,12,13,14,15);1-2H3.
What are the key properties of ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile?
ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-2-oxo-4-sulfanylidene-1H-quinazoline-5-carbonitrile is sourced from PubChem (CID 170981621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).