1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea

C12H26N2O3S — CID 71876251

IUPAC1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)N(C)C(C)C(C)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15)
InChIKeyGPUZFSYDQJFLAK-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.64
Rot. Bonds7

About 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea

1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea (PubChem CID 71876251) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea.

Molecular Properties

Compound Name1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
PubChem CID71876251
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)N(C)C(C)C(C)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15)
InChIKeyGPUZFSYDQJFLAK-UHFFFAOYSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.64
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-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea?
The IUPAC name of 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea (CID 71876251) is 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea.
What is the SMILES notation for 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea?
The canonical SMILES for 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea is CCCCCNC(=O)N(C)C(C)C(C)S(C)(=O)=O.
What is the InChIKey of 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea?
The InChIKey is GPUZFSYDQJFLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15).
What are the key properties of 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea?
1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea has a molecular weight of 278.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea is sourced from PubChem (CID 71876251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).