methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide

C15H17IN2OS — CID 70527822

IUPACmethyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1cc(C)ccc1Oc1ccccc1.I
InChIInChI=1S/C15H16N2OS.HI/c1-11-8-9-14(13(10-11)17-15(16)19-2)18-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H2,16,17);1H
InChIKeyDWJZCJDGRJYQIM-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.71
Rot. Bonds3

About methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide

methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide (PubChem CID 70527822) has the molecular formula C15H17IN2OS and a molecular weight of 400.29 g/mol. Its IUPAC name is methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide
PubChem CID70527822
Molecular FormulaC15H17IN2OS
Molecular Weight400.29 g/mol
Exact Mass400.01
IUPAC Namemethyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1cc(C)ccc1Oc1ccccc1.I
InChIInChI=1S/C15H16N2OS.HI/c1-11-8-9-14(13(10-11)17-15(16)19-2)18-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H2,16,17);1H
InChIKeyDWJZCJDGRJYQIM-UHFFFAOYSA-N
XLogP4.71
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide
CID 70529923
methyl N'-(2-methyl-6-phenoxypyrimidin-4-yl)carbamimidothioate;hydroiodide
CID 158973963
N'-hydroxy-5-methyl-2-phenoxybenzenecarboximidamide
CID 107930097
4-methyl-2-[2-(5-methyl-2-phenoxyphenyl)phenyl]-1-phenoxybenzene
CID 87662305
5-methyl-2-phenoxybenzenediazonium
CID 10399706
N'-(5-methyl-2-phenoxyphenyl)propanediamide
CID 155950996
4-methyl-1-phenoxy-2-propan-2-ylbenzene
CID 54452186
benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776178
2-methyl-N'-(2-phenoxyphenyl)propanimidamide
CID 63174146
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
N-(5-methyl-2-phenoxyphenyl)formamide
CID 2336214
N'-(2-phenoxyphenyl)butanimidamide
CID 55159002

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide (CID 70527822) is methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide is CS/C(N)=N\c1cc(C)ccc1Oc1ccccc1.I.
What is the InChIKey of methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide?
The InChIKey is DWJZCJDGRJYQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS.HI/c1-11-8-9-14(13(10-11)17-15(16)19-2)18-12-6-4-3-5-7-12;/h3-10H,1-2H3,(H2,16,17);1H.
What are the key properties of methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide?
methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide has a molecular weight of 400.29 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 70527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).