6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine

C22H20N2OS — CID 23758723

IUPAC6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3cc(C)c(OC)c(C)c3)c3ccc(N)cc3sc-2c1
InChIInChI=1S/C22H20N2OS/c1-12-8-14(9-13(2)22(12)25-3)21-17-6-4-15(23)10-19(17)26-20-11-16(24)5-7-18(20)21/h4-11,23H,24H2,1-3H3/b23-15+
InChIKeyBCWDTUNQWWIJGM-HZHRSRAPSA-N
MW360.48 g/mol
LogP5.36
Rot. Bonds2

About 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine

6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine (PubChem CID 23758723) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine.

Molecular Properties

Compound Name6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine
PubChem CID23758723
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3cc(C)c(OC)c(C)c3)c3ccc(N)cc3sc-2c1
InChIInChI=1S/C22H20N2OS/c1-12-8-14(9-13(2)22(12)25-3)21-17-6-4-15(23)10-19(17)26-20-11-16(24)5-7-18(20)21/h4-11,23H,24H2,1-3H3/b23-15+
InChIKeyBCWDTUNQWWIJGM-HZHRSRAPSA-N
XLogP5.36
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine?
The IUPAC name of 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine (CID 23758723) is 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine.
What is the SMILES notation for 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine?
The canonical SMILES for 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine is [H]/N=c1\ccc2c(-c3cc(C)c(OC)c(C)c3)c3ccc(N)cc3sc-2c1.
What is the InChIKey of 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine?
The InChIKey is BCWDTUNQWWIJGM-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-12-8-14(9-13(2)22(12)25-3)21-17-6-4-15(23)10-19(17)26-20-11-16(24)5-7-18(20)21/h4-11,23H,24H2,1-3H3/b23-15+.
What are the key properties of 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine?
6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine has a molecular weight of 360.48 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-9-(4-methoxy-3,5-dimethylphenyl)thioxanthen-3-amine is sourced from PubChem (CID 23758723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).