1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea

C10H16N2O5S3 — CID 13322004

IUPAC1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccsc1S(C)(=O)=O
InChIInChI=1S/C10H16N2O5S3/c1-3-4-6-11-10(13)12-20(16,17)8-5-7-18-9(8)19(2,14)15/h5,7H,3-4,6H2,1-2H3,(H2,11,12,13)
InChIKeyVSIXCXSUPMLANY-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.94
Rot. Bonds6

About 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea

1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea (PubChem CID 13322004) has the molecular formula C10H16N2O5S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
PubChem CID13322004
Molecular FormulaC10H16N2O5S3
Molecular Weight340.45 g/mol
Exact Mass340.02
IUPAC Name1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccsc1S(C)(=O)=O
InChIInChI=1S/C10H16N2O5S3/c1-3-4-6-11-10(13)12-20(16,17)8-5-7-18-9(8)19(2,14)15/h5,7H,3-4,6H2,1-2H3,(H2,11,12,13)
InChIKeyVSIXCXSUPMLANY-UHFFFAOYSA-N
XLogP0.94
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-methylthiophen-2-yl)sulfonylurea
CID 13203354
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
1-butyl-3-[2-(dimethylsulfamoyl)phenyl]sulfonylurea
CID 19966722
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
CID 116645763
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate
CID 13090075
1-(2-iodophenyl)sulfonyl-3-propylurea
CID 18987809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The IUPAC name of 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea (CID 13322004) is 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea.
What is the SMILES notation for 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The canonical SMILES for 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccsc1S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The InChIKey is VSIXCXSUPMLANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S3/c1-3-4-6-11-10(13)12-20(16,17)8-5-7-18-9(8)19(2,14)15/h5,7H,3-4,6H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea has a molecular weight of 340.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea is sourced from PubChem (CID 13322004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).