methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate

C12H13N3O4S4 — CID 2371428

IUPACmethyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H13N3O4S4/c1-20-12(15-23(18,19)11-3-2-8-21-11)14-22(16,17)10-6-4-9(13)5-7-10/h2-8H,13H2,1H3,(H,14,15)
InChIKeyQBSCNXUWCJAOBW-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.72
Rot. Bonds4

About methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate

methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate (PubChem CID 2371428) has the molecular formula C12H13N3O4S4 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate
PubChem CID2371428
Molecular FormulaC12H13N3O4S4
Molecular Weight391.52 g/mol
Exact Mass390.98
IUPAC Namemethyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C12H13N3O4S4/c1-20-12(15-23(18,19)11-3-2-8-21-11)14-22(16,17)10-6-4-9(13)5-7-10/h2-8H,13H2,1H3,(H,14,15)
InChIKeyQBSCNXUWCJAOBW-UHFFFAOYSA-N
XLogP1.72
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate (CID 2371428) is methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate is CSC(=NS(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate?
The InChIKey is QBSCNXUWCJAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S4/c1-20-12(15-23(18,19)11-3-2-8-21-11)14-22(16,17)10-6-4-9(13)5-7-10/h2-8H,13H2,1H3,(H,14,15).
What are the key properties of methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate?
methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate has a molecular weight of 391.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-aminophenyl)sulfonyl-N-thiophen-2-ylsulfonylcarbamimidothioate is sourced from PubChem (CID 2371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).