1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea

C10H16N4O3S — CID 71894170

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O3S/c15-10(12-3-5-14-4-2-11-8-14)13-9-1-6-18(16,17)7-9/h2,4,8-9H,1,3,5-7H2,(H2,12,13,15)
InChIKeyYZDMEKPBOURSND-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.63
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea (PubChem CID 71894170) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea
PubChem CID71894170
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O3S/c15-10(12-3-5-14-4-2-11-8-14)13-9-1-6-18(16,17)7-9/h2,4,8-9H,1,3,5-7H2,(H2,12,13,15)
InChIKeyYZDMEKPBOURSND-UHFFFAOYSA-N
XLogP-0.63
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea (CID 71894170) is 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea is O=C(NCCn1ccnc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea?
The InChIKey is YZDMEKPBOURSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c15-10(12-3-5-14-4-2-11-8-14)13-9-1-6-18(16,17)7-9/h2,4,8-9H,1,3,5-7H2,(H2,12,13,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea has a molecular weight of 272.33 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea is sourced from PubChem (CID 71894170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).