1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C9H16N2O3S — CID 43828062

IUPAC1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESCCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S/c1-2-3-5-10-9(12)11-8-4-6-15(13,14)7-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,12)
InChIKeyDRCDELRVEBVPQT-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.40
Rot. Bonds4

About 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 43828062) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID43828062
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESCCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S/c1-2-3-5-10-9(12)11-8-4-6-15(13,14)7-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,12)
InChIKeyDRCDELRVEBVPQT-UHFFFAOYSA-N
XLogP0.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.40
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-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 43828062) is 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is CCCCNC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is DRCDELRVEBVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-3-5-10-9(12)11-8-4-6-15(13,14)7-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,12).
What are the key properties of 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 232.30 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 43828062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).