methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide

C14H19N5O4S2 — CID 87217651

IUPACmethanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1cccc(C2=NNC(=O)C3CSCCN23)c1
InChIInChI=1S/C13H15N5OS.CH4O3S/c14-11(15)8-2-1-3-9(6-8)12-16-17-13(19)10-7-20-5-4-18(10)12;1-5(2,3)4/h1-3,6,10H,4-5,7H2,(H3,14,15)(H,17,19);1H3,(H,2,3,4)
InChIKeyOKHFRLRZGSZISI-UHFFFAOYSA-N
MW385.47 g/mol
LogP-0.32
Rot. Bonds2

About methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide

methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide (PubChem CID 87217651) has the molecular formula C14H19N5O4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Namemethanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide
PubChem CID87217651
Molecular FormulaC14H19N5O4S2
Molecular Weight385.47 g/mol
Exact Mass385.09
IUPAC Namemethanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1cccc(C2=NNC(=O)C3CSCCN23)c1
InChIInChI=1S/C13H15N5OS.CH4O3S/c14-11(15)8-2-1-3-9(6-8)12-16-17-13(19)10-7-20-5-4-18(10)12;1-5(2,3)4/h1-3,6,10H,4-5,7H2,(H3,14,15)(H,17,19);1H3,(H,2,3,4)
InChIKeyOKHFRLRZGSZISI-UHFFFAOYSA-N
XLogP-0.32
TPSA148.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide?
The IUPAC name of methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide (CID 87217651) is methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide.
What is the SMILES notation for methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide?
The canonical SMILES for methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide is CS(=O)(=O)O.[H]/N=C(\N)c1cccc(C2=NNC(=O)C3CSCCN23)c1.
What is the InChIKey of methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide?
The InChIKey is OKHFRLRZGSZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS.CH4O3S/c14-11(15)8-2-1-3-9(6-8)12-16-17-13(19)10-7-20-5-4-18(10)12;1-5(2,3)4/h1-3,6,10H,4-5,7H2,(H3,14,15)(H,17,19);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide?
methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide has a molecular weight of 385.47 g/mol, XLogP of -0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 87217651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).