2-(prop-2-enylamino)thioxanthen-9-one

C16H13NOS — CID 175736029

IUPAC2-(prop-2-enylamino)thioxanthen-9-one
SMILESC=CCNc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H13NOS/c1-2-9-17-11-7-8-15-13(10-11)16(18)12-5-3-4-6-14(12)19-15/h2-8,10,17H,1,9H2
InChIKeyDUZOKWTWJNPVRH-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.01
Rot. Bonds3

About 2-(prop-2-enylamino)thioxanthen-9-one

2-(prop-2-enylamino)thioxanthen-9-one (PubChem CID 175736029) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(prop-2-enylamino)thioxanthen-9-one.

Molecular Properties

Compound Name2-(prop-2-enylamino)thioxanthen-9-one
PubChem CID175736029
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-(prop-2-enylamino)thioxanthen-9-one
SMILESC=CCNc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H13NOS/c1-2-9-17-11-7-8-15-13(10-11)16(18)12-5-3-4-6-14(12)19-15/h2-8,10,17H,1,9H2
InChIKeyDUZOKWTWJNPVRH-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(prop-2-enylamino)thioxanthen-9-one?
The IUPAC name of 2-(prop-2-enylamino)thioxanthen-9-one (CID 175736029) is 2-(prop-2-enylamino)thioxanthen-9-one.
What is the SMILES notation for 2-(prop-2-enylamino)thioxanthen-9-one?
The canonical SMILES for 2-(prop-2-enylamino)thioxanthen-9-one is C=CCNc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-(prop-2-enylamino)thioxanthen-9-one?
The InChIKey is DUZOKWTWJNPVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-2-9-17-11-7-8-15-13(10-11)16(18)12-5-3-4-6-14(12)19-15/h2-8,10,17H,1,9H2.
What are the key properties of 2-(prop-2-enylamino)thioxanthen-9-one?
2-(prop-2-enylamino)thioxanthen-9-one has a molecular weight of 267.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)thioxanthen-9-one is sourced from PubChem (CID 175736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).