2-methylsulfonylethyl carbamimidothioate

C4H10N2O2S2 — CID 3799956

IUPAC2-methylsulfonylethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(C)(=O)=O
InChIInChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-9-4(5)6/h2-3H2,1H3,(H3,5,6)
InChIKeyUKENHBNVFOZTEU-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.34
Rot. Bonds3

About 2-methylsulfonylethyl carbamimidothioate

2-methylsulfonylethyl carbamimidothioate (PubChem CID 3799956) has the molecular formula C4H10N2O2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-methylsulfonylethyl carbamimidothioate.

Molecular Properties

Compound Name2-methylsulfonylethyl carbamimidothioate
PubChem CID3799956
Molecular FormulaC4H10N2O2S2
Molecular Weight182.27 g/mol
Exact Mass182.02
IUPAC Name2-methylsulfonylethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(C)(=O)=O
InChIInChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-9-4(5)6/h2-3H2,1H3,(H3,5,6)
InChIKeyUKENHBNVFOZTEU-UHFFFAOYSA-N
XLogP-0.34
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-(4-methylphenyl)sulfonylethyl carbamimidothioate
CID 3105261
2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
CID 53347552
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
2-ethylsulfinylethyl carbamimidothioate
CID 2054872
4-methylsulfonylbutanimidamide
CID 63191598
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
6-hydroxyhexyl carbamimidothioate
CID 15370310
2-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
CID 63659215
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl carbamimidothioate?
The IUPAC name of 2-methylsulfonylethyl carbamimidothioate (CID 3799956) is 2-methylsulfonylethyl carbamimidothioate.
What is the SMILES notation for 2-methylsulfonylethyl carbamimidothioate?
The canonical SMILES for 2-methylsulfonylethyl carbamimidothioate is [H]/N=C(\N)SCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl carbamimidothioate?
The InChIKey is UKENHBNVFOZTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-9-4(5)6/h2-3H2,1H3,(H3,5,6).
What are the key properties of 2-methylsulfonylethyl carbamimidothioate?
2-methylsulfonylethyl carbamimidothioate has a molecular weight of 182.27 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl carbamimidothioate is sourced from PubChem (CID 3799956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).