dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea

C4H8N3O5PS — CID 139081372

IUPACdihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea
SMILESNC(=O)Nc1[nH+]ccs1.O=P([O-])(O)O
InChIInChI=1S/C4H5N3OS.H3O4P/c5-3(8)7-4-6-1-2-9-4;1-5(2,3)4/h1-2H,(H3,5,6,7,8);(H3,1,2,3,4)
InChIKeyJUEUFJRGATUIJX-UHFFFAOYSA-N
MW241.16 g/mol
LogP-1.51
Rot. Bonds1

About dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea

dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea (PubChem CID 139081372) has the molecular formula C4H8N3O5PS and a molecular weight of 241.16 g/mol. Its IUPAC name is dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea.

Molecular Properties

Compound Namedihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea
PubChem CID139081372
Molecular FormulaC4H8N3O5PS
Molecular Weight241.16 g/mol
Exact Mass240.99
IUPAC Namedihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea
SMILESNC(=O)Nc1[nH+]ccs1.O=P([O-])(O)O
InChIInChI=1S/C4H5N3OS.H3O4P/c5-3(8)7-4-6-1-2-9-4;1-5(2,3)4/h1-2H,(H3,5,6,7,8);(H3,1,2,3,4)
InChIKeyJUEUFJRGATUIJX-UHFFFAOYSA-N
XLogP-1.51
TPSA149.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea?
The IUPAC name of dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea (CID 139081372) is dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea.
What is the SMILES notation for dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea?
The canonical SMILES for dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea is NC(=O)Nc1[nH+]ccs1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea?
The InChIKey is JUEUFJRGATUIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS.H3O4P/c5-3(8)7-4-6-1-2-9-4;1-5(2,3)4/h1-2H,(H3,5,6,7,8);(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea?
dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea has a molecular weight of 241.16 g/mol, XLogP of -1.51, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;1,3-thiazol-3-ium-2-ylurea is sourced from PubChem (CID 139081372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).