10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride

C18H21ClN2S — CID 14676

IUPAC10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride
SMILESCN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl
InChIInChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H
InChIKeyIEISBKIVLDXSMZ-UHFFFAOYSA-N
MW332.90 g/mol
LogP4.66
Rot. Bonds2

About 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride

10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride (PubChem CID 14676) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride.

Molecular Properties

Compound Name10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride
PubChem CID14676
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride
SMILESCN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl
InChIInChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H
InChIKeyIEISBKIVLDXSMZ-UHFFFAOYSA-N
XLogP4.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride?
The IUPAC name of 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride (CID 14676) is 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride.
What is the SMILES notation for 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride?
The canonical SMILES for 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride is CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl.
What is the InChIKey of 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride?
The InChIKey is IEISBKIVLDXSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H.
What are the key properties of 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride?
10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride is sourced from PubChem (CID 14676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).