5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C8H11IN2OS — CID 114791057

IUPAC5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-5(2)3-13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQBDKBGBLTXBKGW-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.12
Rot. Bonds3

About 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791057) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791057
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2OS/c1-5(2)3-13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQBDKBGBLTXBKGW-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574118

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 114791057) is 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is CC(C)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QBDKBGBLTXBKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-5(2)3-13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 310.16 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).