9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile

C17H12N2OS — CID 10541673

IUPAC9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile
SMILESC=CCNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C17H12N2OS/c1-2-7-19-12-4-6-15-14(9-12)17(20)13-5-3-11(10-18)8-16(13)21-15/h2-6,8-9,19H,1,7H2
InChIKeyWBBDXTKPNYGWES-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.88
Rot. Bonds3

About 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile

9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile (PubChem CID 10541673) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile.

Molecular Properties

Compound Name9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile
PubChem CID10541673
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile
SMILESC=CCNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C17H12N2OS/c1-2-7-19-12-4-6-15-14(9-12)17(20)13-5-3-11(10-18)8-16(13)21-15/h2-6,8-9,19H,1,7H2
InChIKeyWBBDXTKPNYGWES-UHFFFAOYSA-N
XLogP3.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile?
The IUPAC name of 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile (CID 10541673) is 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile.
What is the SMILES notation for 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile?
The canonical SMILES for 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile is C=CCNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1.
What is the InChIKey of 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile?
The InChIKey is WBBDXTKPNYGWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-2-7-19-12-4-6-15-14(9-12)17(20)13-5-3-11(10-18)8-16(13)21-15/h2-6,8-9,19H,1,7H2.
What are the key properties of 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile?
9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile has a molecular weight of 292.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile is sourced from PubChem (CID 10541673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).