methyl 2-amino-N-iodo-2-oxoethanimidothioate

C3H5IN2OS — CID 163983413

IUPACmethyl 2-amino-N-iodo-2-oxoethanimidothioate
SMILESCSC(=NI)C(N)=O
InChIInChI=1S/C3H5IN2OS/c1-8-3(6-4)2(5)7/h1H3,(H2,5,7)
InChIKeyTUFPTMVXCSDLDQ-UHFFFAOYSA-N
MW244.06 g/mol
LogP0.58
Rot. Bonds

About methyl 2-amino-N-iodo-2-oxoethanimidothioate

methyl 2-amino-N-iodo-2-oxoethanimidothioate (PubChem CID 163983413) has the molecular formula C3H5IN2OS and a molecular weight of 244.06 g/mol. Its IUPAC name is methyl 2-amino-N-iodo-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl 2-amino-N-iodo-2-oxoethanimidothioate
PubChem CID163983413
Molecular FormulaC3H5IN2OS
Molecular Weight244.06 g/mol
Exact Mass243.92
IUPAC Namemethyl 2-amino-N-iodo-2-oxoethanimidothioate
SMILESCSC(=NI)C(N)=O
InChIInChI=1S/C3H5IN2OS/c1-8-3(6-4)2(5)7/h1H3,(H2,5,7)
InChIKeyTUFPTMVXCSDLDQ-UHFFFAOYSA-N
XLogP0.58
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-N-iodo-2-oxoethanimidothioate?
The IUPAC name of methyl 2-amino-N-iodo-2-oxoethanimidothioate (CID 163983413) is methyl 2-amino-N-iodo-2-oxoethanimidothioate.
What is the SMILES notation for methyl 2-amino-N-iodo-2-oxoethanimidothioate?
The canonical SMILES for methyl 2-amino-N-iodo-2-oxoethanimidothioate is CSC(=NI)C(N)=O.
What is the InChIKey of methyl 2-amino-N-iodo-2-oxoethanimidothioate?
The InChIKey is TUFPTMVXCSDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IN2OS/c1-8-3(6-4)2(5)7/h1H3,(H2,5,7).
What are the key properties of methyl 2-amino-N-iodo-2-oxoethanimidothioate?
methyl 2-amino-N-iodo-2-oxoethanimidothioate has a molecular weight of 244.06 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-N-iodo-2-oxoethanimidothioate is sourced from PubChem (CID 163983413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).