2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one

C9H13IN2OS — CID 135446742

IUPAC2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C9H13IN2OS/c1-3-4-5-14-9-11-6(2)7(10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyCWJFMWRECLNDPO-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.58
Rot. Bonds4

About 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one

2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one (PubChem CID 135446742) has the molecular formula C9H13IN2OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
PubChem CID135446742
Molecular FormulaC9H13IN2OS
Molecular Weight324.19 g/mol
Exact Mass323.98
IUPAC Name2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C9H13IN2OS/c1-3-4-5-14-9-11-6(2)7(10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyCWJFMWRECLNDPO-UHFFFAOYSA-N
XLogP2.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one (CID 135446742) is 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one is CCCCSc1nc(C)c(I)c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CWJFMWRECLNDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2OS/c1-3-4-5-14-9-11-6(2)7(10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one?
2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one has a molecular weight of 324.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-iodo-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).