[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium

C20H17N2OS+ — CID 140714131

IUPAC[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium
SMILESCOc1ccc(-c2c3ccc(=[NH2+])cc-3sc3cc(N)ccc23)cc1
InChIInChI=1S/C20H16N2OS/c1-23-15-6-2-12(3-7-15)20-16-8-4-13(21)10-18(16)24-19-11-14(22)5-9-17(19)20/h2-11,21H,22H2,1H3/p+1
InChIKeyGVHQAISAJGXXNE-UHFFFAOYSA-O
MW333.44 g/mol
LogP2.92
Rot. Bonds2

About [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium

[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium (PubChem CID 140714131) has the molecular formula C20H17N2OS+ and a molecular weight of 333.44 g/mol. Its IUPAC name is [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium
PubChem CID140714131
Molecular FormulaC20H17N2OS+
Molecular Weight333.44 g/mol
Exact Mass333.11
IUPAC Name[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium
SMILESCOc1ccc(-c2c3ccc(=[NH2+])cc-3sc3cc(N)ccc23)cc1
InChIInChI=1S/C20H16N2OS/c1-23-15-6-2-12(3-7-15)20-16-8-4-13(21)10-18(16)24-19-11-14(22)5-9-17(19)20/h2-11,21H,22H2,1H3/p+1
InChIKeyGVHQAISAJGXXNE-UHFFFAOYSA-O
XLogP2.92
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium (CID 140714131) is [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium is COc1ccc(-c2c3ccc(=[NH2+])cc-3sc3cc(N)ccc23)cc1.
What is the InChIKey of [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium?
The InChIKey is GVHQAISAJGXXNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N2OS/c1-23-15-6-2-12(3-7-15)20-16-8-4-13(21)10-18(16)24-19-11-14(22)5-9-17(19)20/h2-11,21H,22H2,1H3/p+1.
What are the key properties of [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium?
[6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium has a molecular weight of 333.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-(4-methoxyphenyl)thioxanthen-3-ylidene]azanium is sourced from PubChem (CID 140714131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).