10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride

C26H36ClN3OS2 — CID 86744528

IUPAC10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCC[C@H]1CO)c1ccccc1S2.Cl
InChIInChI=1S/C26H35N3OS2.ClH/c1-18(2)12-13-27-26(31)20-10-11-25-23(15-20)29(22-8-4-5-9-24(22)32-25)19(3)16-28-14-6-7-21(28)17-30;/h4-5,8-11,15,18-19,21,30H,6-7,12-14,16-17H2,1-3H3,(H,27,31);1H/t19?,21-;/m0./s1
InChIKeyDBROTPFKARLGOO-ANQAEFHNSA-N
MW506.18 g/mol
LogP5.87
Rot. Bonds8

About 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride

10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride (PubChem CID 86744528) has the molecular formula C26H36ClN3OS2 and a molecular weight of 506.18 g/mol. Its IUPAC name is 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride.

Molecular Properties

Compound Name10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
PubChem CID86744528
Molecular FormulaC26H36ClN3OS2
Molecular Weight506.18 g/mol
Exact Mass505.20
IUPAC Name10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCC[C@H]1CO)c1ccccc1S2.Cl
InChIInChI=1S/C26H35N3OS2.ClH/c1-18(2)12-13-27-26(31)20-10-11-25-23(15-20)29(22-8-4-5-9-24(22)32-25)19(3)16-28-14-6-7-21(28)17-30;/h4-5,8-11,15,18-19,21,30H,6-7,12-14,16-17H2,1-3H3,(H,27,31);1H/t19?,21-;/m0./s1
InChIKeyDBROTPFKARLGOO-ANQAEFHNSA-N
XLogP5.87
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.18
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The IUPAC name of 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride (CID 86744528) is 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride.
What is the SMILES notation for 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The canonical SMILES for 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride is CC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCC[C@H]1CO)c1ccccc1S2.Cl.
What is the InChIKey of 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The InChIKey is DBROTPFKARLGOO-ANQAEFHNSA-N. The full InChI is InChI=1S/C26H35N3OS2.ClH/c1-18(2)12-13-27-26(31)20-10-11-25-23(15-20)29(22-8-4-5-9-24(22)32-25)19(3)16-28-14-6-7-21(28)17-30;/h4-5,8-11,15,18-19,21,30H,6-7,12-14,16-17H2,1-3H3,(H,27,31);1H/t19?,21-;/m0./s1.
What are the key properties of 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride has a molecular weight of 506.18 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride is sourced from PubChem (CID 86744528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).