5-Iodo-2-thiouracil monosodium salt

C4H3IN2NaOS — CID 57349231

IUPAC—
SMILESO=c1[nH]c(=S)[nH]cc1I.[Na]
InChIInChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);
InChIKeyPHTWQNPBVZJXOQ-UHFFFAOYSA-N
MW277.04 g/mol
LogP0.66
Rot. Bonds

About 5-Iodo-2-thiouracil monosodium salt

5-Iodo-2-thiouracil monosodium salt (PubChem CID 57349231) has the molecular formula C4H3IN2NaOS and a molecular weight of 277.04 g/mol.

Molecular Properties

Compound Name5-Iodo-2-thiouracil monosodium salt
PubChem CID57349231
Molecular FormulaC4H3IN2NaOS
Molecular Weight277.04 g/mol
Exact Mass276.89
IUPAC Name—
SMILESO=c1[nH]c(=S)[nH]cc1I.[Na]
InChIInChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);
InChIKeyPHTWQNPBVZJXOQ-UHFFFAOYSA-N
XLogP0.66
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.04
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-Iodo-2-thiouracil monosodium salt?
The IUPAC name of 5-Iodo-2-thiouracil monosodium salt (CID 57349231) is not available.
What is the SMILES notation for 5-Iodo-2-thiouracil monosodium salt?
The canonical SMILES for 5-Iodo-2-thiouracil monosodium salt is O=c1[nH]c(=S)[nH]cc1I.[Na].
What is the InChIKey of 5-Iodo-2-thiouracil monosodium salt?
The InChIKey is PHTWQNPBVZJXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2OS.Na/c5-2-1-6-4(9)7-3(2)8;/h1H,(H2,6,7,8,9);.
What are the key properties of 5-Iodo-2-thiouracil monosodium salt?
5-Iodo-2-thiouracil monosodium salt has a molecular weight of 277.04 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Iodo-2-thiouracil monosodium salt is sourced from PubChem (CID 57349231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).