methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide

C13H15IN4OS — CID 158973963

IUPACmethyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide
SMILESCSC(N)=Nc1cc(Oc2ccccc2)nc(C)n1.I
InChIInChI=1S/C13H14N4OS.HI/c1-9-15-11(17-13(14)19-2)8-12(16-9)18-10-6-4-3-5-7-10;/h3-8H,1-2H3,(H2,14,15,16,17);1H
InChIKeyJODOUFXFLHQUEK-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.50
Rot. Bonds3

About methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide

methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide (PubChem CID 158973963) has the molecular formula C13H15IN4OS and a molecular weight of 402.26 g/mol. Its IUPAC name is methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide
PubChem CID158973963
Molecular FormulaC13H15IN4OS
Molecular Weight402.26 g/mol
Exact Mass402.00
IUPAC Namemethyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide
SMILESCSC(N)=Nc1cc(Oc2ccccc2)nc(C)n1.I
InChIInChI=1S/C13H14N4OS.HI/c1-9-15-11(17-13(14)19-2)8-12(16-9)18-10-6-4-3-5-7-10;/h3-8H,1-2H3,(H2,14,15,16,17);1H
InChIKeyJODOUFXFLHQUEK-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide (CID 158973963) is methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide is CSC(N)=Nc1cc(Oc2ccccc2)nc(C)n1.I.
What is the InChIKey of methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide?
The InChIKey is JODOUFXFLHQUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS.HI/c1-9-15-11(17-13(14)19-2)8-12(16-9)18-10-6-4-3-5-7-10;/h3-8H,1-2H3,(H2,14,15,16,17);1H.
What are the key properties of methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide?
methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide has a molecular weight of 402.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 158973963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).