1-methylsulfonyl-1-pentylurea

C7H16N2O3S — CID 88600292

IUPAC1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-3-4-5-6-9(7(8)10)13(2,11)12/h3-6H2,1-2H3,(H2,8,10)
InChIKeyHEJUWJDEVCXKFB-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.52
Rot. Bonds5

About 1-methylsulfonyl-1-pentylurea

1-methylsulfonyl-1-pentylurea (PubChem CID 88600292) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-methylsulfonyl-1-pentylurea.

Molecular Properties

Compound Name1-methylsulfonyl-1-pentylurea
PubChem CID88600292
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-3-4-5-6-9(7(8)10)13(2,11)12/h3-6H2,1-2H3,(H2,8,10)
InChIKeyHEJUWJDEVCXKFB-UHFFFAOYSA-N
XLogP0.52
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methylsulfonyl-1-pentylurea?
The IUPAC name of 1-methylsulfonyl-1-pentylurea (CID 88600292) is 1-methylsulfonyl-1-pentylurea.
What is the SMILES notation for 1-methylsulfonyl-1-pentylurea?
The canonical SMILES for 1-methylsulfonyl-1-pentylurea is CCCCCN(C(N)=O)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-1-pentylurea?
The InChIKey is HEJUWJDEVCXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-3-4-5-6-9(7(8)10)13(2,11)12/h3-6H2,1-2H3,(H2,8,10).
What are the key properties of 1-methylsulfonyl-1-pentylurea?
1-methylsulfonyl-1-pentylurea has a molecular weight of 208.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-pentylurea is sourced from PubChem (CID 88600292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).