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

C5H11N3O3S — CID 2772110

IUPAC1-amino-3-(1,1-dioxothiolan-3-yl)urea
SMILESNNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H11N3O3S/c6-8-5(9)7-4-1-2-12(10,11)3-4/h4H,1-3,6H2,(H2,7,8,9)
InChIKeyOVEADRGFQUTXDJ-UHFFFAOYSA-N
MW193.23 g/mol
LogP-1.65
Rot. Bonds1

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

1-amino-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 2772110) has the molecular formula C5H11N3O3S and a molecular weight of 193.23 g/mol. Its IUPAC name is 1-amino-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-amino-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID2772110
Molecular FormulaC5H11N3O3S
Molecular Weight193.23 g/mol
Exact Mass193.05
IUPAC Name1-amino-3-(1,1-dioxothiolan-3-yl)urea
SMILESNNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H11N3O3S/c6-8-5(9)7-4-1-2-12(10,11)3-4/h4H,1-3,6H2,(H2,7,8,9)
InChIKeyOVEADRGFQUTXDJ-UHFFFAOYSA-N
XLogP-1.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-amino-3-(1,1-dioxothiolan-3-yl)urea (CID 2772110) is 1-amino-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-amino-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-amino-3-(1,1-dioxothiolan-3-yl)urea is NNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is OVEADRGFQUTXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3S/c6-8-5(9)7-4-1-2-12(10,11)3-4/h4H,1-3,6H2,(H2,7,8,9).
What are the key properties of 1-amino-3-(1,1-dioxothiolan-3-yl)urea?
1-amino-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 193.23 g/mol, XLogP of -1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2772110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).