2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one

C19H21ClN2OS — CID 134867498

IUPAC2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C19H21ClN2OS/c1-3-22(4-2)10-9-21-14-6-8-18-16(12-14)19(23)15-11-13(20)5-7-17(15)24-18/h5-8,11-12,21H,3-4,9-10H2,1-2H3
InChIKeyLACNAYJAIMGVNZ-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.82
Rot. Bonds6

About 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one

2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one (PubChem CID 134867498) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one.

Molecular Properties

Compound Name2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one
PubChem CID134867498
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one
SMILESCCN(CC)CCNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C19H21ClN2OS/c1-3-22(4-2)10-9-21-14-6-8-18-16(12-14)19(23)15-11-13(20)5-7-17(15)24-18/h5-8,11-12,21H,3-4,9-10H2,1-2H3
InChIKeyLACNAYJAIMGVNZ-UHFFFAOYSA-N
XLogP4.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.82
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 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one?
The IUPAC name of 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one (CID 134867498) is 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one.
What is the SMILES notation for 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one?
The canonical SMILES for 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one is CCN(CC)CCNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1.
What is the InChIKey of 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one?
The InChIKey is LACNAYJAIMGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-3-22(4-2)10-9-21-14-6-8-18-16(12-14)19(23)15-11-13(20)5-7-17(15)24-18/h5-8,11-12,21H,3-4,9-10H2,1-2H3.
What are the key properties of 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one?
2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one has a molecular weight of 360.91 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one is sourced from PubChem (CID 134867498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).