2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide

C13H19N3O2S2 — CID 102883781

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H19N3O2S2/c1-9-8-20(17,18)7-6-16(9)10-4-3-5-11(19-2)12(10)13(14)15/h3-5,9H,6-8H2,1-2H3,(H3,14,15)
InChIKeyQLMAALHWELNXOF-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.32
Rot. Bonds3

About 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide (PubChem CID 102883781) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide
PubChem CID102883781
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H19N3O2S2/c1-9-8-20(17,18)7-6-16(9)10-4-3-5-11(19-2)12(10)13(14)15/h3-5,9H,6-8H2,1-2H3,(H3,14,15)
InChIKeyQLMAALHWELNXOF-UHFFFAOYSA-N
XLogP1.32
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide (CID 102883781) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SC)cccc1N1CCS(=O)(=O)CC1C.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is QLMAALHWELNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-9-8-20(17,18)7-6-16(9)10-4-3-5-11(19-2)12(10)13(14)15/h3-5,9H,6-8H2,1-2H3,(H3,14,15).
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 313.45 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 102883781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).