2-aminothioxanthen-9-one

C13H9NOS — CID 3164168

IUPAC2-aminothioxanthen-9-one
SMILESNc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C13H9NOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,14H2
InChIKeyWKQHDJCDUTWHNS-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.00
Rot. Bonds

About 2-aminothioxanthen-9-one

2-aminothioxanthen-9-one (PubChem CID 3164168) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-aminothioxanthen-9-one.

Molecular Properties

Compound Name2-aminothioxanthen-9-one
PubChem CID3164168
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name2-aminothioxanthen-9-one
SMILESNc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C13H9NOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,14H2
InChIKeyWKQHDJCDUTWHNS-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mls003107240
CID 308243
N-(9,10,10-trioxothioxanthen-2-yl)acetamide
CID 10040515
2-amino-7-methyl-9H-thioxanthen-9-one
CID 337138
3-amino-5H-benzo[b][1]benzothiepin-6-one
CID 827053
Thioxanthen-9-one, 2,7-diamino-, 5,5-dioxide
CID 212351
(3-Aminophenyl)(thiophen-2-yl)methanone
CID 23009095
3-amino-6H-benzo[b][1]benzothiepin-5-one
CID 827041
2-[2-(4-Aminophenyl)ethynyl]thioxanthen-9-one
CID 24747914
1-[5-(3-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 118988955
5-Amino-2-phenylthiochromen-4-one
CID 464339
6-Amino-2-phenylthiochromen-4-one
CID 464338
1-[4-[(4-Aminophenyl)thio]phenyl]ethanone
CID 14930448

Frequently Asked Questions

What is the IUPAC name of 2-aminothioxanthen-9-one?
The IUPAC name of 2-aminothioxanthen-9-one (CID 3164168) is 2-aminothioxanthen-9-one.
What is the SMILES notation for 2-aminothioxanthen-9-one?
The canonical SMILES for 2-aminothioxanthen-9-one is Nc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-aminothioxanthen-9-one?
The InChIKey is WKQHDJCDUTWHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H,14H2.
What are the key properties of 2-aminothioxanthen-9-one?
2-aminothioxanthen-9-one has a molecular weight of 227.29 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminothioxanthen-9-one is sourced from PubChem (CID 3164168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).