4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one

C6H7IN2OS — CID 114790937

IUPAC4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H7IN2OS/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10)
InChIKeyNSWDFGDTQJRWFM-UHFFFAOYSA-N
MW282.11 g/mol
LogP1.49
Rot. Bonds2

About 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one

4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114790937) has the molecular formula C6H7IN2OS and a molecular weight of 282.11 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114790937
Molecular FormulaC6H7IN2OS
Molecular Weight282.11 g/mol
Exact Mass281.93
IUPAC Name4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H7IN2OS/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10)
InChIKeyNSWDFGDTQJRWFM-UHFFFAOYSA-N
XLogP1.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573955
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573965
4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578901
4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578967
4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599168
4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599180
4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599184
5-bromo-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790935

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114790937) is 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one is CCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NSWDFGDTQJRWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2OS/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10).
What are the key properties of 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one?
4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 282.11 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114790937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).