N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine

C18H22N2O2S2 — CID 25109328

IUPACN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
SMILESCNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C18H22N2O2S2/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3
InChIKeyIJPYDPJXMCVGDZ-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.89
Rot. Bonds5

About N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine

N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine (PubChem CID 25109328) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
PubChem CID25109328
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
SMILESCNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C18H22N2O2S2/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3
InChIKeyIJPYDPJXMCVGDZ-UHFFFAOYSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine (CID 25109328) is N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine is CNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine?
The InChIKey is IJPYDPJXMCVGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2/h3-4,6-7,9-12,18-19H,5,8,13H2,1-2H3.
What are the key properties of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine?
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine has a molecular weight of 362.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine is sourced from PubChem (CID 25109328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).