3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea

C8H17N3O4S — CID 5234804

IUPAC3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea
SMILESCCCCNC(=O)NC(=O)N(C)S(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-4-5-6-9-7(12)10-8(13)11(2)16(3,14)15/h4-6H2,1-3H3,(H2,9,10,12,13)
InChIKeyORLBHOXBOYPWES-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.10
Rot. Bonds4

About 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea

3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea (PubChem CID 5234804) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea.

Molecular Properties

Compound Name3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea
PubChem CID5234804
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea
SMILESCCCCNC(=O)NC(=O)N(C)S(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-4-5-6-9-7(12)10-8(13)11(2)16(3,14)15/h4-6H2,1-3H3,(H2,9,10,12,13)
InChIKeyORLBHOXBOYPWES-UHFFFAOYSA-N
XLogP0.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea?
The IUPAC name of 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea (CID 5234804) is 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea.
What is the SMILES notation for 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea?
The canonical SMILES for 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea is CCCCNC(=O)NC(=O)N(C)S(C)(=O)=O.
What is the InChIKey of 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea?
The InChIKey is ORLBHOXBOYPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-4-5-6-9-7(12)10-8(13)11(2)16(3,14)15/h4-6H2,1-3H3,(H2,9,10,12,13).
What are the key properties of 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea?
3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea has a molecular weight of 251.31 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)-1-methyl-1-methylsulfonylurea is sourced from PubChem (CID 5234804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).