(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate

C9H9N3O2S3 — CID 3000624

IUPAC(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate
SMILESCNC(=S)SC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H9N3O2S3/c1-10-9(15)16-8-11-6-4-2-3-5-7(6)17(13,14)12-8/h2-5H,1H3,(H,10,15)(H,11,12)
InChIKeyGAAWVSXXMPHDDL-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.39
Rot. Bonds

About (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate

(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate (PubChem CID 3000624) has the molecular formula C9H9N3O2S3 and a molecular weight of 287.39 g/mol. Its IUPAC name is (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate
PubChem CID3000624
Molecular FormulaC9H9N3O2S3
Molecular Weight287.39 g/mol
Exact Mass286.99
IUPAC Name(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate
SMILESCNC(=S)SC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H9N3O2S3/c1-10-9(15)16-8-11-6-4-2-3-5-7(6)17(13,14)12-8/h2-5H,1H3,(H,10,15)(H,11,12)
InChIKeyGAAWVSXXMPHDDL-UHFFFAOYSA-N
XLogP1.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate?
The IUPAC name of (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate (CID 3000624) is (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate.
What is the SMILES notation for (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate?
The canonical SMILES for (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate is CNC(=S)SC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate?
The InChIKey is GAAWVSXXMPHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S3/c1-10-9(15)16-8-11-6-4-2-3-5-7(6)17(13,14)12-8/h2-5H,1H3,(H,10,15)(H,11,12).
What are the key properties of (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate?
(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate has a molecular weight of 287.39 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl) N-methylcarbamodithioate is sourced from PubChem (CID 3000624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).