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API & reference standards

Thioridazine hydrochloride

Thioridazine hydrochloride is listed in the API and reference-standard collection under CAS 130-61-0. Its represented structure has formula C21H27ClN2S2 and a calculated molecular weight of 407.05 g/mol.

2D chemical structure

S N N S H C l

Chemical identity

Catalog name
Thioridazine hydrochloride
Common name
Thioridazine hydrochloride
Chemical name
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine;hydrochloride
CAS
130-61-0
SMILES
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChI
InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKey
NZFNXWQNBYZDAQ-UHFFFAOYSA-N

Record ID: A212c6a8cff95

Computed properties

C21H27ClN2S2 Molecular formula
407.048 g/molMolecular weight
406.1304 DaMonoisotopic exact mass
6.48 ŲTopological polar surface area
6.3074 Calculated LogP (Wildman–Crippen)
117.928 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N S 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight407.04870.97
Calculated LogP (Wildman–Crippen)6.307495.59
Topological polar surface area6.481.80
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H27ClN2S2dimensionless
Molecular weight407.048g/mol
Monoisotopic exact mass406.1304Da
Topological polar surface area6.48Ų
Calculated LogP (Wildman–Crippen)6.3074dimensionless
Molar refractivity (Wildman–Crippen)117.928cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms26count
Heteroatoms5count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area171.6803Ų
Valence electrons140count
Radical electrons0count
Bertz complexity752.541index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Thioridazine hydrochloride

PDE, HBEL and impurity assessment for Thioridazine hydrochloride

For a substance-specific assessment, request a PDE report for Thioridazine hydrochloride or explore HBEL derivation for Thioridazine hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Thioridazine hydrochloride and qualification of impurities related to Thioridazine hydrochloride.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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