1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea

C13H25N3O3S — CID 71893516

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O3S/c17-13(14-5-8-16-6-2-1-3-7-16)15-10-12-4-9-20(18,19)11-12/h12H,1-11H2,(H2,14,15,17)
InChIKeyPOENRVBNQIKKKN-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.21
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 71893516) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID71893516
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O3S/c17-13(14-5-8-16-6-2-1-3-7-16)15-10-12-4-9-20(18,19)11-12/h12H,1-11H2,(H2,14,15,17)
InChIKeyPOENRVBNQIKKKN-UHFFFAOYSA-N
XLogP0.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea (CID 71893516) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is POENRVBNQIKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-13(14-5-8-16-6-2-1-3-7-16)15-10-12-4-9-20(18,19)11-12/h12H,1-11H2,(H2,14,15,17).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 303.43 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 71893516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).