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

C15H18IN3O3S2 — CID 70529923

IUPACmethyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1.I
InChIInChI=1S/C15H17N3O3S2.HI/c1-22-15(16)17-13-10-11(18-23(2,19)20)8-9-14(13)21-12-6-4-3-5-7-12;/h3-10,18H,1-2H3,(H2,16,17);1H
InChIKeyFGNOZGXGJZURRT-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.78
Rot. Bonds5

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

methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide (PubChem CID 70529923) has the molecular formula C15H18IN3O3S2 and a molecular weight of 479.37 g/mol. Its IUPAC name is methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide
PubChem CID70529923
Molecular FormulaC15H18IN3O3S2
Molecular Weight479.37 g/mol
Exact Mass478.98
IUPAC Namemethyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1.I
InChIInChI=1S/C15H17N3O3S2.HI/c1-22-15(16)17-13-10-11(18-23(2,19)20)8-9-14(13)21-12-6-4-3-5-7-12;/h3-10,18H,1-2H3,(H2,16,17);1H
InChIKeyFGNOZGXGJZURRT-UHFFFAOYSA-N
XLogP3.78
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
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'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide (CID 70529923) is methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide is CS/C(N)=N\c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1.I.
What is the InChIKey of methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide?
The InChIKey is FGNOZGXGJZURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2.HI/c1-22-15(16)17-13-10-11(18-23(2,19)20)8-9-14(13)21-12-6-4-3-5-7-12;/h3-10,18H,1-2H3,(H2,16,17);1H.
What are the key properties of methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide?
methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-(methanesulfonamido)-2-phenoxyphenyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 70529923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).