2-methylsulfonylethyl N'-aminocarbamimidothioate

C4H11N3O2S2 — CID 77060043

IUPAC2-methylsulfonylethyl N'-aminocarbamimidothioate
SMILESCS(=O)(=O)CCSC(N)=NN
InChIInChI=1S/C4H11N3O2S2/c1-11(8,9)3-2-10-4(5)7-6/h2-3,6H2,1H3,(H2,5,7)
InChIKeyHUKLEENIGHPAFM-UHFFFAOYSA-N
MW197.28 g/mol
LogP-1.05
Rot. Bonds3

About 2-methylsulfonylethyl N'-aminocarbamimidothioate

2-methylsulfonylethyl N'-aminocarbamimidothioate (PubChem CID 77060043) has the molecular formula C4H11N3O2S2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-methylsulfonylethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-methylsulfonylethyl N'-aminocarbamimidothioate
PubChem CID77060043
Molecular FormulaC4H11N3O2S2
Molecular Weight197.28 g/mol
Exact Mass197.03
IUPAC Name2-methylsulfonylethyl N'-aminocarbamimidothioate
SMILESCS(=O)(=O)CCSC(N)=NN
InChIInChI=1S/C4H11N3O2S2/c1-11(8,9)3-2-10-4(5)7-6/h2-3,6H2,1H3,(H2,5,7)
InChIKeyHUKLEENIGHPAFM-UHFFFAOYSA-N
XLogP-1.05
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-methylsulfonylethyl N'-aminocarbamimidothioate (CID 77060043) is 2-methylsulfonylethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-methylsulfonylethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-methylsulfonylethyl N'-aminocarbamimidothioate is CS(=O)(=O)CCSC(N)=NN.
What is the InChIKey of 2-methylsulfonylethyl N'-aminocarbamimidothioate?
The InChIKey is HUKLEENIGHPAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O2S2/c1-11(8,9)3-2-10-4(5)7-6/h2-3,6H2,1H3,(H2,5,7).
What are the key properties of 2-methylsulfonylethyl N'-aminocarbamimidothioate?
2-methylsulfonylethyl N'-aminocarbamimidothioate has a molecular weight of 197.28 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).