methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate

C13H13FN2O2S3 — CID 2354069

IUPACmethyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\Cc1ccc(F)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H13FN2O2S3/c1-19-13(15-9-10-4-6-11(14)7-5-10)16-21(17,18)12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16)
InChIKeyMKFLQWLYVAICIP-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.08
Rot. Bonds4

About methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate

methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate (PubChem CID 2354069) has the molecular formula C13H13FN2O2S3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate
PubChem CID2354069
Molecular FormulaC13H13FN2O2S3
Molecular Weight344.46 g/mol
Exact Mass344.01
IUPAC Namemethyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate
SMILESCS/C(=N\Cc1ccc(F)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C13H13FN2O2S3/c1-19-13(15-9-10-4-6-11(14)7-5-10)16-21(17,18)12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16)
InChIKeyMKFLQWLYVAICIP-UHFFFAOYSA-N
XLogP3.08
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.08
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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Related Compounds

N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
CID 444607
N-benzylthiophene-2-sulfonamide
CID 765826
4-fluoro-N-[(3-methyl-2-thienyl)methyl]benzenesulfonamide
CID 2811531
N-benzyl-N-methylthiophene-2-sulfonamide
CID 3157268
methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate
CID 4525745
2-(2-Phenylethyl)-1-thiophen-2-ylsulfonylguanidine
CID 7197390
N-benzyl-5-methyl-2-thiophenesulfonamide
CID 2241007
N-[(isopropylamino)(phenyl)methylene]-2-thiophenesulfonamide
CID 2946212
N-[(tert-butylamino)(phenyl)methylene]-2-thiophenesulfonamide
CID 3564949
4-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 5190927
US10807974, Example 1
CID 130344943
N-[(4-fluorophenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 16377120

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate (CID 2354069) is methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate is CS/C(=N\Cc1ccc(F)cc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate?
The InChIKey is MKFLQWLYVAICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S3/c1-19-13(15-9-10-4-6-11(14)7-5-10)16-21(17,18)12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate?
methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate has a molecular weight of 344.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-fluorophenyl)methyl]-N-thiophen-2-ylsulfonylcarbamimidothioate is sourced from PubChem (CID 2354069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).