10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide

C24H31BrN2S2 — CID 155234459

IUPAC10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
SMILESC=CC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-]
InChIInChI=1S/C24H31N2S2.BrH/c1-4-16-26(2)17-8-7-9-19(26)14-15-25-21-10-5-6-11-23(21)28-24-13-12-20(27-3)18-22(24)25;/h4-6,10-13,18-19H,1,7-9,14-17H2,2-3H3;1H/q+1;/p-1
InChIKeyXMGUZLPCARMVRN-UHFFFAOYSA-M
MW491.56 g/mol
LogP3.59
Rot. Bonds6

About 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide

10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide (PubChem CID 155234459) has the molecular formula C24H31BrN2S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide.

Molecular Properties

Compound Name10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
PubChem CID155234459
Molecular FormulaC24H31BrN2S2
Molecular Weight491.56 g/mol
Exact Mass490.11
IUPAC Name10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
SMILESC=CC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-]
InChIInChI=1S/C24H31N2S2.BrH/c1-4-16-26(2)17-8-7-9-19(26)14-15-25-21-10-5-6-11-23(21)28-24-13-12-20(27-3)18-22(24)25;/h4-6,10-13,18-19H,1,7-9,14-17H2,2-3H3;1H/q+1;/p-1
InChIKeyXMGUZLPCARMVRN-UHFFFAOYSA-M
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
CID 155234132
bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
CID 70253179
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
CID 150743782
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
CID 71744833
1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol
CID 171628645
2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The IUPAC name of 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide (CID 155234459) is 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide.
What is the SMILES notation for 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The canonical SMILES for 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide is C=CC[N+]1(C)CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21.[Br-].
What is the InChIKey of 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
The InChIKey is XMGUZLPCARMVRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N2S2.BrH/c1-4-16-26(2)17-8-7-9-19(26)14-15-25-21-10-5-6-11-23(21)28-24-13-12-20(27-3)18-22(24)25;/h4-6,10-13,18-19H,1,7-9,14-17H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide?
10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide has a molecular weight of 491.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide is sourced from PubChem (CID 155234459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).