5-(4-methylphenyl)-10H-phenothiazin-5-ium

C19H16NS+ — CID 140653141

IUPAC5-(4-methylphenyl)-10H-phenothiazin-5-ium
SMILESCc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C19H16NS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13,20H,1H3/q+1
InChIKeyDZGWRTHHEMLQJP-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.15
Rot. Bonds1

About 5-(4-methylphenyl)-10H-phenothiazin-5-ium

5-(4-methylphenyl)-10H-phenothiazin-5-ium (PubChem CID 140653141) has the molecular formula C19H16NS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-(4-methylphenyl)-10H-phenothiazin-5-ium.

Molecular Properties

Compound Name5-(4-methylphenyl)-10H-phenothiazin-5-ium
PubChem CID140653141
Molecular FormulaC19H16NS+
Molecular Weight290.41 g/mol
Exact Mass290.10
IUPAC Name5-(4-methylphenyl)-10H-phenothiazin-5-ium
SMILESCc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C19H16NS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13,20H,1H3/q+1
InChIKeyDZGWRTHHEMLQJP-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Phenothiazine
CID 7108
2-(trifluoromethyl)-10H-phenothiazine
CID 7082
Etymemazine
CID 71823
Ethylisobutrazine Hydrochloride
CID 71822
Phenothiazine-2-carbonitrile
CID 98841
Ferroptosis-IN-18
CID 141531564
[4-[1-(10H-phenothiazin-2-yl)ethenyl]phenyl]urea
CID 141758658
10-Phenylphenothiazine
CID 95203
10-[3-(4-Methylpyrazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 444891
N-(2-methylphenyl)-10H-phenothiazine-10-carboxamide
CID 19916610
N-(4-Methylphenyl)phenothiazine-10-carboxamide
CID 934131
(3S)-N,N-dimethyl-1-[4-[1-(10H-phenothiazin-2-yl)ethenyl]phenyl]pyrrolidin-3-amine
CID 168276156

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-10H-phenothiazin-5-ium?
The IUPAC name of 5-(4-methylphenyl)-10H-phenothiazin-5-ium (CID 140653141) is 5-(4-methylphenyl)-10H-phenothiazin-5-ium.
What is the SMILES notation for 5-(4-methylphenyl)-10H-phenothiazin-5-ium?
The canonical SMILES for 5-(4-methylphenyl)-10H-phenothiazin-5-ium is Cc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-10H-phenothiazin-5-ium?
The InChIKey is DZGWRTHHEMLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16NS/c1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21/h2-13,20H,1H3/q+1.
What are the key properties of 5-(4-methylphenyl)-10H-phenothiazin-5-ium?
5-(4-methylphenyl)-10H-phenothiazin-5-ium has a molecular weight of 290.41 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-10H-phenothiazin-5-ium is sourced from PubChem (CID 140653141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).