1-butyl-3-methylsulfonylurea

C6H14N2O3S — CID 10104087

IUPAC1-butyl-3-methylsulfonylurea
SMILESCCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C6H14N2O3S/c1-3-4-5-7-6(9)8-12(2,10)11/h3-5H2,1-2H3,(H2,7,8,9)
InChIKeyQSUABUQSBZWJHK-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.05
Rot. Bonds4

About 1-butyl-3-methylsulfonylurea

1-butyl-3-methylsulfonylurea (PubChem CID 10104087) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is 1-butyl-3-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-methylsulfonylurea
PubChem CID10104087
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name1-butyl-3-methylsulfonylurea
SMILESCCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C6H14N2O3S/c1-3-4-5-7-6(9)8-12(2,10)11/h3-5H2,1-2H3,(H2,7,8,9)
InChIKeyQSUABUQSBZWJHK-UHFFFAOYSA-N
XLogP0.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylsulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylsulfonylurea?
The IUPAC name of 1-butyl-3-methylsulfonylurea (CID 10104087) is 1-butyl-3-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-methylsulfonylurea is CCCCNC(=O)NS(C)(=O)=O.
What is the InChIKey of 1-butyl-3-methylsulfonylurea?
The InChIKey is QSUABUQSBZWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c1-3-4-5-7-6(9)8-12(2,10)11/h3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of 1-butyl-3-methylsulfonylurea?
1-butyl-3-methylsulfonylurea has a molecular weight of 194.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylsulfonylurea is sourced from PubChem (CID 10104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).