1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea

C15H22N2O4S — CID 51081517

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
SMILESO=C(NCCCOCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c18-15(17-14-7-10-22(19,20)12-14)16-8-4-9-21-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,16,17,18)
InChIKeyJICYWIJAGOWDKF-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.08
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea (PubChem CID 51081517) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
PubChem CID51081517
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
SMILESO=C(NCCCOCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c18-15(17-14-7-10-22(19,20)12-14)16-8-4-9-21-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,16,17,18)
InChIKeyJICYWIJAGOWDKF-UHFFFAOYSA-N
XLogP1.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.08
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 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea (CID 51081517) is 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea is O=C(NCCCOCc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea?
The InChIKey is JICYWIJAGOWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(17-14-7-10-22(19,20)12-14)16-8-4-9-21-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea has a molecular weight of 326.42 g/mol, XLogP of 1.08, 7 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-(3-phenylmethoxypropyl)urea is sourced from PubChem (CID 51081517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).