N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine

C12H11N5O4S2 — CID 110193181

IUPACN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1nc(OC)nc(SNC2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H11N5O4S2/c1-20-10-13-11(21-2)15-12(14-10)22-16-9-7-5-3-4-6-8(7)23(18,19)17-9/h3-6H,1-2H3,(H,16,17)
InChIKeyLOYKGGUPUAICKI-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.63
Rot. Bonds4

About N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 110193181) has the molecular formula C12H11N5O4S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID110193181
Molecular FormulaC12H11N5O4S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC NameN-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1nc(OC)nc(SNC2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H11N5O4S2/c1-20-10-13-11(21-2)15-12(14-10)22-16-9-7-5-3-4-6-8(7)23(18,19)17-9/h3-6H,1-2H3,(H,16,17)
InChIKeyLOYKGGUPUAICKI-UHFFFAOYSA-N
XLogP0.63
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 110193181) is N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine is COc1nc(OC)nc(SNC2=NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is LOYKGGUPUAICKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S2/c1-20-10-13-11(21-2)15-12(14-10)22-16-9-7-5-3-4-6-8(7)23(18,19)17-9/h3-6H,1-2H3,(H,16,17).
What are the key properties of N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 353.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 110193181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).