(1,1-dioxothiolan-3-yl)urea

C5H10N2O3S — CID 3091620

IUPAC(1,1-dioxothiolan-3-yl)urea
SMILESNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H3,6,7,8)
InChIKeyPFCZANWXNQWQQO-UHFFFAOYSA-N
MW178.21 g/mol
LogP-1.16
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)urea

(1,1-dioxothiolan-3-yl)urea (PubChem CID 3091620) has the molecular formula C5H10N2O3S and a molecular weight of 178.21 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)urea
PubChem CID3091620
Molecular FormulaC5H10N2O3S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name(1,1-dioxothiolan-3-yl)urea
SMILESNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H3,6,7,8)
InChIKeyPFCZANWXNQWQQO-UHFFFAOYSA-N
XLogP-1.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)urea?
The IUPAC name of (1,1-dioxothiolan-3-yl)urea (CID 3091620) is (1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for (1,1-dioxothiolan-3-yl)urea is NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)urea?
The InChIKey is PFCZANWXNQWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3S/c6-5(8)7-4-1-2-11(9,10)3-4/h4H,1-3H2,(H3,6,7,8).
What are the key properties of (1,1-dioxothiolan-3-yl)urea?
(1,1-dioxothiolan-3-yl)urea has a molecular weight of 178.21 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3091620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).