5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one

C11H15IN2OS — CID 114791188

IUPAC5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(Sc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H15IN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyUTMRDUOHTFJEPN-UHFFFAOYSA-N
MW350.23 g/mol
LogP3.05
Rot. Bonds2

About 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one

5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791188) has the molecular formula C11H15IN2OS and a molecular weight of 350.23 g/mol. Its IUPAC name is 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791188
Molecular FormulaC11H15IN2OS
Molecular Weight350.23 g/mol
Exact Mass349.99
IUPAC Name5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(Sc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H15IN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyUTMRDUOHTFJEPN-UHFFFAOYSA-N
XLogP3.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.05
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
5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791057
4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791115
5-bromo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791185
5-chloro-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one
CID 114791186
4-(cyclopentylmethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114791240
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one (CID 114791188) is 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one is CC1CCCC(Sc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UTMRDUOHTFJEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2OS/c1-7-3-2-4-8(5-7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one?
5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 350.23 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylcyclohexyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).