4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide

C8H17IN2OS — CID 44657187

IUPAC4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide
SMILESCOC1CC(C)NC(SC)=[N+]1C.[I-]
InChIInChI=1S/C8H16N2OS.HI/c1-6-5-7(11-3)10(2)8(9-6)12-4;/h6-7H,5H2,1-4H3;1H
InChIKeyCCXBBOXDRHGVDM-UHFFFAOYSA-N
MW316.21 g/mol
LogP-2.29
Rot. Bonds1

About 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide

4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide (PubChem CID 44657187) has the molecular formula C8H17IN2OS and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide.

Molecular Properties

Compound Name4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide
PubChem CID44657187
Molecular FormulaC8H17IN2OS
Molecular Weight316.21 g/mol
Exact Mass316.01
IUPAC Name4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide
SMILESCOC1CC(C)NC(SC)=[N+]1C.[I-]
InChIInChI=1S/C8H16N2OS.HI/c1-6-5-7(11-3)10(2)8(9-6)12-4;/h6-7H,5H2,1-4H3;1H
InChIKeyCCXBBOXDRHGVDM-UHFFFAOYSA-N
XLogP-2.29
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide?
The IUPAC name of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide (CID 44657187) is 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide.
What is the SMILES notation for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide?
The canonical SMILES for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide is COC1CC(C)NC(SC)=[N+]1C.[I-].
What is the InChIKey of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide?
The InChIKey is CCXBBOXDRHGVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS.HI/c1-6-5-7(11-3)10(2)8(9-6)12-4;/h6-7H,5H2,1-4H3;1H.
What are the key properties of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide?
4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide has a molecular weight of 316.21 g/mol, XLogP of -2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium iodide is sourced from PubChem (CID 44657187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).