4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

C10H8IN3OS — CID 114585527

IUPAC4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(Sc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C10H8IN3OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-6(12)2-4-7/h1-5H,12H2,(H,13,14,15)
InChIKeyGYPKYKVELOBUAA-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.11
Rot. Bonds2

About 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114585527) has the molecular formula C10H8IN3OS and a molecular weight of 345.17 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114585527
Molecular FormulaC10H8IN3OS
Molecular Weight345.17 g/mol
Exact Mass344.94
IUPAC Name4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(Sc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C10H8IN3OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-6(12)2-4-7/h1-5H,12H2,(H,13,14,15)
InChIKeyGYPKYKVELOBUAA-UHFFFAOYSA-N
XLogP2.11
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114585527) is 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is Nc1ccc(Sc2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GYPKYKVELOBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3OS/c11-8-9(15)13-5-14-10(8)16-7-3-1-6(12)2-4-7/h1-5H,12H2,(H,13,14,15).
What are the key properties of 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 345.17 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114585527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).