methyl N'-(iodomethylsulfonyl)carbamimidothioate

C3H7IN2O2S2 — CID 134937917

IUPACmethyl N'-(iodomethylsulfonyl)carbamimidothioate
SMILESCS/C(N)=N/S(=O)(=O)CI
InChIInChI=1S/C3H7IN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6)
InChIKeyVTUIUGGWEDFTMF-UHFFFAOYSA-N
MW294.14 g/mol
LogP0.39
Rot. Bonds2

About methyl N'-(iodomethylsulfonyl)carbamimidothioate

methyl N'-(iodomethylsulfonyl)carbamimidothioate (PubChem CID 134937917) has the molecular formula C3H7IN2O2S2 and a molecular weight of 294.14 g/mol. Its IUPAC name is methyl N'-(iodomethylsulfonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(iodomethylsulfonyl)carbamimidothioate
PubChem CID134937917
Molecular FormulaC3H7IN2O2S2
Molecular Weight294.14 g/mol
Exact Mass293.90
IUPAC Namemethyl N'-(iodomethylsulfonyl)carbamimidothioate
SMILESCS/C(N)=N/S(=O)(=O)CI
InChIInChI=1S/C3H7IN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6)
InChIKeyVTUIUGGWEDFTMF-UHFFFAOYSA-N
XLogP0.39
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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'-(iodomethylsulfonyl)carbamimidothioate?
The IUPAC name of methyl N'-(iodomethylsulfonyl)carbamimidothioate (CID 134937917) is methyl N'-(iodomethylsulfonyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(iodomethylsulfonyl)carbamimidothioate?
The canonical SMILES for methyl N'-(iodomethylsulfonyl)carbamimidothioate is CS/C(N)=N/S(=O)(=O)CI.
What is the InChIKey of methyl N'-(iodomethylsulfonyl)carbamimidothioate?
The InChIKey is VTUIUGGWEDFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7IN2O2S2/c1-9-3(5)6-10(7,8)2-4/h2H2,1H3,(H2,5,6).
What are the key properties of methyl N'-(iodomethylsulfonyl)carbamimidothioate?
methyl N'-(iodomethylsulfonyl)carbamimidothioate has a molecular weight of 294.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(iodomethylsulfonyl)carbamimidothioate is sourced from PubChem (CID 134937917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).