1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea

C11H23N3O4S — CID 3886096

IUPAC1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H23N3O4S/c1-6-7-8-14(19(5,17)18)10(16)12-9(15)13-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,15,16)
InChIKeyOAKAMRLWANJFKX-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.27
Rot. Bonds4

About 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea

1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea (PubChem CID 3886096) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea
PubChem CID3886096
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Name1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H23N3O4S/c1-6-7-8-14(19(5,17)18)10(16)12-9(15)13-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,15,16)
InChIKeyOAKAMRLWANJFKX-UHFFFAOYSA-N
XLogP1.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea?
The IUPAC name of 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea (CID 3886096) is 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea?
The InChIKey is OAKAMRLWANJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S/c1-6-7-8-14(19(5,17)18)10(16)12-9(15)13-11(2,3)4/h6-8H2,1-5H3,(H2,12,13,15,16).
What are the key properties of 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea?
1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea has a molecular weight of 293.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(tert-butylcarbamoyl)-1-methylsulfonylurea is sourced from PubChem (CID 3886096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).