1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea

C12H17N3O4S — CID 108913360

IUPAC1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea
SMILESO=C(NC=C1CCOCC1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C12H17N3O4S/c16-10-8-20-12(18)15(10)4-3-13-11(17)14-7-9-1-5-19-6-2-9/h7H,1-6,8H2,(H2,13,14,17)
InChIKeyLVXMUJYINRTCAW-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea

1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea (PubChem CID 108913360) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea
PubChem CID108913360
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea
SMILESO=C(NC=C1CCOCC1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C12H17N3O4S/c16-10-8-20-12(18)15(10)4-3-13-11(17)14-7-9-1-5-19-6-2-9/h7H,1-6,8H2,(H2,13,14,17)
InChIKeyLVXMUJYINRTCAW-UHFFFAOYSA-N
XLogP0.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509775
1-(oxan-4-ylidenemethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108913052
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108908585
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
5-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]furan-2-carboxamide
CID 103622962
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905609
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-prop-2-enyloxamide
CID 108526467
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N',N'-bis(prop-2-enyl)oxamide
CID 108516871
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
CID 130774842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea?
The IUPAC name of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea (CID 108913360) is 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea.
What is the SMILES notation for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea?
The canonical SMILES for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea is O=C(NC=C1CCOCC1)NCCN1C(=O)CSC1=O.
What is the InChIKey of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea?
The InChIKey is LVXMUJYINRTCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-10-8-20-12(18)15(10)4-3-13-11(17)14-7-9-1-5-19-6-2-9/h7H,1-6,8H2,(H2,13,14,17).
What are the key properties of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea?
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea has a molecular weight of 299.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea is sourced from PubChem (CID 108913360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).