3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea

C12H25N3O4S — CID 3000097

IUPAC3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NC(C)CC)S(C)(=O)=O
InChIInChI=1S/C12H25N3O4S/c1-5-7-8-9-15(20(4,18)19)12(17)14-11(16)13-10(3)6-2/h10H,5-9H2,1-4H3,(H2,13,14,16,17)
InChIKeyGSCFMLDQRZZWSW-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.66
Rot. Bonds7

About 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea

3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea (PubChem CID 3000097) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea
PubChem CID3000097
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NC(C)CC)S(C)(=O)=O
InChIInChI=1S/C12H25N3O4S/c1-5-7-8-9-15(20(4,18)19)12(17)14-11(16)13-10(3)6-2/h10H,5-9H2,1-4H3,(H2,13,14,16,17)
InChIKeyGSCFMLDQRZZWSW-UHFFFAOYSA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.66
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-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The IUPAC name of 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea (CID 3000097) is 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea.
What is the SMILES notation for 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The canonical SMILES for 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea is CCCCCN(C(=O)NC(=O)NC(C)CC)S(C)(=O)=O.
What is the InChIKey of 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The InChIKey is GSCFMLDQRZZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-5-7-8-9-15(20(4,18)19)12(17)14-11(16)13-10(3)6-2/h10H,5-9H2,1-4H3,(H2,13,14,16,17).
What are the key properties of 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea has a molecular weight of 307.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoyl)-1-methylsulfonyl-1-pentylurea is sourced from PubChem (CID 3000097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).