7-(methylamino)-9-oxothioxanthene-3-carbonitrile

C15H10N2OS — CID 10515888

IUPAC7-(methylamino)-9-oxothioxanthene-3-carbonitrile
SMILESCNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N2OS/c1-17-10-3-5-13-12(7-10)15(18)11-4-2-9(8-16)6-14(11)19-13/h2-7,17H,1H3
InChIKeyUZYCHQQARVLYSE-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.33
Rot. Bonds1

About 7-(methylamino)-9-oxothioxanthene-3-carbonitrile

7-(methylamino)-9-oxothioxanthene-3-carbonitrile (PubChem CID 10515888) has the molecular formula C15H10N2OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 7-(methylamino)-9-oxothioxanthene-3-carbonitrile.

Molecular Properties

Compound Name7-(methylamino)-9-oxothioxanthene-3-carbonitrile
PubChem CID10515888
Molecular FormulaC15H10N2OS
Molecular Weight266.33 g/mol
Exact Mass266.05
IUPAC Name7-(methylamino)-9-oxothioxanthene-3-carbonitrile
SMILESCNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C15H10N2OS/c1-17-10-3-5-13-12(7-10)15(18)11-4-2-9(8-16)6-14(11)19-13/h2-7,17H,1H3
InChIKeyUZYCHQQARVLYSE-UHFFFAOYSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-9-oxothioxanthene-3-carbonitrile?
The IUPAC name of 7-(methylamino)-9-oxothioxanthene-3-carbonitrile (CID 10515888) is 7-(methylamino)-9-oxothioxanthene-3-carbonitrile.
What is the SMILES notation for 7-(methylamino)-9-oxothioxanthene-3-carbonitrile?
The canonical SMILES for 7-(methylamino)-9-oxothioxanthene-3-carbonitrile is CNc1ccc2sc3cc(C#N)ccc3c(=O)c2c1.
What is the InChIKey of 7-(methylamino)-9-oxothioxanthene-3-carbonitrile?
The InChIKey is UZYCHQQARVLYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS/c1-17-10-3-5-13-12(7-10)15(18)11-4-2-9(8-16)6-14(11)19-13/h2-7,17H,1H3.
What are the key properties of 7-(methylamino)-9-oxothioxanthene-3-carbonitrile?
7-(methylamino)-9-oxothioxanthene-3-carbonitrile has a molecular weight of 266.33 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-9-oxothioxanthene-3-carbonitrile is sourced from PubChem (CID 10515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).