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

C12H23N3O3S — CID 47237226

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S/c16-12(14-11-4-9-19(17,18)10-11)13-5-8-15-6-2-1-3-7-15/h11H,1-10H2,(H2,13,14,16)
InChIKeyJVGJMELSQYREKO-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.04
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea (PubChem CID 47237226) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea
PubChem CID47237226
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N3O3S/c16-12(14-11-4-9-19(17,18)10-11)13-5-8-15-6-2-1-3-7-15/h11H,1-10H2,(H2,13,14,16)
InChIKeyJVGJMELSQYREKO-UHFFFAOYSA-N
XLogP-0.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.04
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)-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea (CID 47237226) is 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is JVGJMELSQYREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c16-12(14-11-4-9-19(17,18)10-11)13-5-8-15-6-2-1-3-7-15/h11H,1-10H2,(H2,13,14,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 289.40 g/mol, XLogP of -0.04, 4 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)-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 47237226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).