N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine

C14H23N3O2S — CID 84815843

IUPACN-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine
SMILESCNCCCN1CCCN(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C14H23N3O2S/c1-13-5-7-14(8-6-13)17-12-4-11-16(20(17,18)19)10-3-9-15-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeySYAUPPDLRBRXJL-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.36
Rot. Bonds5

About N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine

N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine (PubChem CID 84815843) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine
PubChem CID84815843
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine
SMILESCNCCCN1CCCN(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C14H23N3O2S/c1-13-5-7-14(8-6-13)17-12-4-11-16(20(17,18)19)10-3-9-15-2/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeySYAUPPDLRBRXJL-UHFFFAOYSA-N
XLogP1.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine (CID 84815843) is N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine is CNCCCN1CCCN(c2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine?
The InChIKey is SYAUPPDLRBRXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-13-5-7-14(8-6-13)17-12-4-11-16(20(17,18)19)10-3-9-15-2/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine?
N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine is sourced from PubChem (CID 84815843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).