1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea

C8H14N2O4S — CID 117234894

IUPAC1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea
SMILESO=CCNC(=O)NC1CCCCS1(=O)=O
InChIInChI=1S/C8H14N2O4S/c11-5-4-9-8(12)10-7-3-1-2-6-15(7,13)14/h5,7H,1-4,6H2,(H2,9,10,12)
InChIKeyFEAWJHATIKJJMT-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.59
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea

1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea (PubChem CID 117234894) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea
PubChem CID117234894
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea
SMILESO=CCNC(=O)NC1CCCCS1(=O)=O
InChIInChI=1S/C8H14N2O4S/c11-5-4-9-8(12)10-7-3-1-2-6-15(7,13)14/h5,7H,1-4,6H2,(H2,9,10,12)
InChIKeyFEAWJHATIKJJMT-UHFFFAOYSA-N
XLogP-0.59
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-(2-oxoethyl)urea
CID 117235815
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
CID 104520201
1-[(1-methylpiperidin-4-yl)methyl]-3-(2-oxoethyl)urea
CID 117234638
2-(1,1-dioxothian-2-yl)acetohydrazide
CID 84674346
1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
CID 117235073
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
1-(2-oxoethyl)-3-(piperidin-4-ylmethyl)urea
CID 117234637
N-(1,1-dioxothiolan-2-yl)ethanesulfonamide
CID 151625177
2-cyclopentyl-1-(1,1-dioxothian-2-yl)ethanone
CID 114969368
1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea
CID 81428966
[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea (CID 117234894) is 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea is O=CCNC(=O)NC1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea?
The InChIKey is FEAWJHATIKJJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c11-5-4-9-8(12)10-7-3-1-2-6-15(7,13)14/h5,7H,1-4,6H2,(H2,9,10,12).
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea?
1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea has a molecular weight of 234.28 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-3-(2-oxoethyl)urea is sourced from PubChem (CID 117234894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).