1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea

C8H14N2O3S — CID 102551532

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
SMILESCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h3,5,7H,2,4,6H2,1H3,(H2,9,10,11)
InChIKeyYQMSDFSPRUYTKI-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.01
Rot. Bonds3

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea (PubChem CID 102551532) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
PubChem CID102551532
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
SMILESCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h3,5,7H,2,4,6H2,1H3,(H2,9,10,11)
InChIKeyYQMSDFSPRUYTKI-UHFFFAOYSA-N
XLogP0.01
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea (CID 102551532) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea is CCCNC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea?
The InChIKey is YQMSDFSPRUYTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h3,5,7H,2,4,6H2,1H3,(H2,9,10,11).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea has a molecular weight of 218.28 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea is sourced from PubChem (CID 102551532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).