2-(1-phenylethylsulfonyl)ethyl carbamimidothioate

C11H16N2O2S2 — CID 3105260

IUPAC2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(=O)(=O)C(C)c1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-9(10-5-3-2-4-6-10)17(14,15)8-7-16-11(12)13/h2-6,9H,7-8H2,1H3,(H3,12,13)
InChIKeyGFLGZLRLTYTSMA-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.79
Rot. Bonds5

About 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate

2-(1-phenylethylsulfonyl)ethyl carbamimidothioate (PubChem CID 3105260) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
PubChem CID3105260
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(=O)(=O)C(C)c1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-9(10-5-3-2-4-6-10)17(14,15)8-7-16-11(12)13/h2-6,9H,7-8H2,1H3,(H3,12,13)
InChIKeyGFLGZLRLTYTSMA-UHFFFAOYSA-N
XLogP1.79
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.79
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-methylsulfonylethyl carbamimidothioate
CID 3799956
2-(4-methylphenyl)sulfonylethyl carbamimidothioate
CID 3105261
2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
CID 53347552
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
1-phenylethanesulfonic acid
CID 10997746
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
N-(2-aminoethyl)-3-(1-phenylethylsulfonyl)propanamide
CID 82182752
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
ethylbenzene;ethyl carbamimidothioate
CID 142078509

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate?
The IUPAC name of 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate (CID 3105260) is 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate?
The canonical SMILES for 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate is [H]/N=C(\N)SCCS(=O)(=O)C(C)c1ccccc1.
What is the InChIKey of 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate?
The InChIKey is GFLGZLRLTYTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-9(10-5-3-2-4-6-10)17(14,15)8-7-16-11(12)13/h2-6,9H,7-8H2,1H3,(H3,12,13).
What are the key properties of 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate?
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate has a molecular weight of 272.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylsulfonyl)ethyl carbamimidothioate is sourced from PubChem (CID 3105260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).