5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H8F3IN2OS — CID 135804109

IUPAC5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(C(F)(F)F)c(I)c(=O)[nH]1
InChIInChI=1S/C8H8F3IN2OS/c1-3(2)16-7-13-5(8(9,10)11)4(12)6(15)14-7/h3H,1-2H3,(H,13,14,15)
InChIKeyGWMCQBPMYXBXML-UHFFFAOYSA-N
MW364.13 g/mol
LogP2.89
Rot. Bonds2

About 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135804109) has the molecular formula C8H8F3IN2OS and a molecular weight of 364.13 g/mol. Its IUPAC name is 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135804109
Molecular FormulaC8H8F3IN2OS
Molecular Weight364.13 g/mol
Exact Mass363.94
IUPAC Name5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(C(F)(F)F)c(I)c(=O)[nH]1
InChIInChI=1S/C8H8F3IN2OS/c1-3(2)16-7-13-5(8(9,10)11)4(12)6(15)14-7/h3H,1-2H3,(H,13,14,15)
InChIKeyGWMCQBPMYXBXML-UHFFFAOYSA-N
XLogP2.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135804109) is 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)Sc1nc(C(F)(F)F)c(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GWMCQBPMYXBXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2OS/c1-3(2)16-7-13-5(8(9,10)11)4(12)6(15)14-7/h3H,1-2H3,(H,13,14,15).
What are the key properties of 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 364.13 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135804109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).