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

C8H10N4O3S — CID 108864890

IUPAC1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESN#CCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C8H10N4O3S/c9-1-2-10-7(14)11-3-4-12-6(13)5-16-8(12)15/h2-5H2,(H2,10,11,14)
InChIKeyGCHYGYNDIPYOCG-UHFFFAOYSA-N
MW242.26 g/mol
LogP-0.50
Rot. Bonds4

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

1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (PubChem CID 108864890) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
PubChem CID108864890
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESN#CCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C8H10N4O3S/c9-1-2-10-7(14)11-3-4-12-6(13)5-16-8(12)15/h2-5H2,(H2,10,11,14)
InChIKeyGCHYGYNDIPYOCG-UHFFFAOYSA-N
XLogP-0.50
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The IUPAC name of 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (CID 108864890) is 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The canonical SMILES for 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is N#CCNC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The InChIKey is GCHYGYNDIPYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S/c9-1-2-10-7(14)11-3-4-12-6(13)5-16-8(12)15/h2-5H2,(H2,10,11,14).
What are the key properties of 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea has a molecular weight of 242.26 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is sourced from PubChem (CID 108864890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).