1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea

C11H22N2O3S — CID 47164183

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-2-3-4-6-12-11(14)13-8-10-5-7-17(15,16)9-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyPJBFJBSZYCYDKQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.91
Rot. Bonds6

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea (PubChem CID 47164183) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea
PubChem CID47164183
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-2-3-4-6-12-11(14)13-8-10-5-7-17(15,16)9-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyPJBFJBSZYCYDKQ-UHFFFAOYSA-N
XLogP0.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
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-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea (CID 47164183) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea is CCCCCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea?
The InChIKey is PJBFJBSZYCYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-2-3-4-6-12-11(14)13-8-10-5-7-17(15,16)9-10/h10H,2-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea has a molecular weight of 262.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pentylurea is sourced from PubChem (CID 47164183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).