4-amino-1-iodopyrimidine-2-thione

C4H4IN3S — CID 135174137

IUPAC4-amino-1-iodopyrimidine-2-thione
SMILESNc1ccn(I)c(=S)n1
InChIInChI=1S/C4H4IN3S/c5-8-2-1-3(6)7-4(8)9/h1-2H,(H2,6,7,9)
InChIKeyWMHMQDYHTWRGRO-UHFFFAOYSA-N
MW253.07 g/mol
LogP1.39
Rot. Bonds

About 4-amino-1-iodopyrimidine-2-thione

4-amino-1-iodopyrimidine-2-thione (PubChem CID 135174137) has the molecular formula C4H4IN3S and a molecular weight of 253.07 g/mol. Its IUPAC name is 4-amino-1-iodopyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-iodopyrimidine-2-thione
PubChem CID135174137
Molecular FormulaC4H4IN3S
Molecular Weight253.07 g/mol
Exact Mass252.92
IUPAC Name4-amino-1-iodopyrimidine-2-thione
SMILESNc1ccn(I)c(=S)n1
InChIInChI=1S/C4H4IN3S/c5-8-2-1-3(6)7-4(8)9/h1-2H,(H2,6,7,9)
InChIKeyWMHMQDYHTWRGRO-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-amino-1-iodopyrimidine-2-thione?
The IUPAC name of 4-amino-1-iodopyrimidine-2-thione (CID 135174137) is 4-amino-1-iodopyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-iodopyrimidine-2-thione?
The canonical SMILES for 4-amino-1-iodopyrimidine-2-thione is Nc1ccn(I)c(=S)n1.
What is the InChIKey of 4-amino-1-iodopyrimidine-2-thione?
The InChIKey is WMHMQDYHTWRGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4IN3S/c5-8-2-1-3(6)7-4(8)9/h1-2H,(H2,6,7,9).
What are the key properties of 4-amino-1-iodopyrimidine-2-thione?
4-amino-1-iodopyrimidine-2-thione has a molecular weight of 253.07 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-iodopyrimidine-2-thione is sourced from PubChem (CID 135174137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).