methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate

C13H12N2O3S3 — CID 6075442

IUPACmethyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\S(=O)(=O)c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C13H12N2O3S3/c1-19-13(14-12(16)10-6-3-2-4-7-10)15-21(17,18)11-8-5-9-20-11/h2-9H,1H3,(H,14,15,16)
InChIKeyZBYDUPXTKRRDGE-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.59
Rot. Bonds3

About methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate

methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate (PubChem CID 6075442) has the molecular formula C13H12N2O3S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate
PubChem CID6075442
Molecular FormulaC13H12N2O3S3
Molecular Weight340.45 g/mol
Exact Mass340.00
IUPAC Namemethyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\S(=O)(=O)c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C13H12N2O3S3/c1-19-13(14-12(16)10-6-3-2-4-7-10)15-21(17,18)11-8-5-9-20-11/h2-9H,1H3,(H,14,15,16)
InChIKeyZBYDUPXTKRRDGE-UHFFFAOYSA-N
XLogP2.59
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate (CID 6075442) is methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate is CS/C(=N\S(=O)(=O)c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate?
The InChIKey is ZBYDUPXTKRRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S3/c1-19-13(14-12(16)10-6-3-2-4-7-10)15-21(17,18)11-8-5-9-20-11/h2-9H,1H3,(H,14,15,16).
What are the key properties of methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate?
methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate has a molecular weight of 340.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate is sourced from PubChem (CID 6075442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).