(2,5-dioxopyrrol-1-yl)thiourea

C5H5N3O2S — CID 88519382

IUPAC(2,5-dioxopyrrol-1-yl)thiourea
SMILESNC(=S)NN1C(=O)C=CC1=O
InChIInChI=1S/C5H5N3O2S/c6-5(11)7-8-3(9)1-2-4(8)10/h1-2H,(H3,6,7,11)
InChIKeyHIQJONXLHBJGBI-UHFFFAOYSA-N
MW171.18 g/mol
LogP-1.34
Rot. Bonds1

About (2,5-dioxopyrrol-1-yl)thiourea

(2,5-dioxopyrrol-1-yl)thiourea (PubChem CID 88519382) has the molecular formula C5H5N3O2S and a molecular weight of 171.18 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)thiourea.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)thiourea
PubChem CID88519382
Molecular FormulaC5H5N3O2S
Molecular Weight171.18 g/mol
Exact Mass171.01
IUPAC Name(2,5-dioxopyrrol-1-yl)thiourea
SMILESNC(=S)NN1C(=O)C=CC1=O
InChIInChI=1S/C5H5N3O2S/c6-5(11)7-8-3(9)1-2-4(8)10/h1-2H,(H3,6,7,11)
InChIKeyHIQJONXLHBJGBI-UHFFFAOYSA-N
XLogP-1.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)thiourea?
The IUPAC name of (2,5-dioxopyrrol-1-yl)thiourea (CID 88519382) is (2,5-dioxopyrrol-1-yl)thiourea.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)thiourea?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)thiourea is NC(=S)NN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)thiourea?
The InChIKey is HIQJONXLHBJGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2S/c6-5(11)7-8-3(9)1-2-4(8)10/h1-2H,(H3,6,7,11).
What are the key properties of (2,5-dioxopyrrol-1-yl)thiourea?
(2,5-dioxopyrrol-1-yl)thiourea has a molecular weight of 171.18 g/mol, XLogP of -1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)thiourea is sourced from PubChem (CID 88519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).