1-(2-ethylsulfonylethyl)-3-phenylthiourea

C11H16N2O2S2 — CID 113230875

IUPAC1-(2-ethylsulfonylethyl)-3-phenylthiourea
SMILESCCS(=O)(=O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-2-17(14,15)9-8-12-11(16)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,16)
InChIKeyOYKLSKUZTORIMN-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.41
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-3-phenylthiourea

1-(2-ethylsulfonylethyl)-3-phenylthiourea (PubChem CID 113230875) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-phenylthiourea
PubChem CID113230875
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name1-(2-ethylsulfonylethyl)-3-phenylthiourea
SMILESCCS(=O)(=O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-2-17(14,15)9-8-12-11(16)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,16)
InChIKeyOYKLSKUZTORIMN-UHFFFAOYSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-ethylsulfonyl-3-phenylthiourea
CID 138725873
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
CID 24905947
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-[2-bis[ethyl(methyl)amino]phosphanyloxyethyl]-3-phenylthiourea
CID 134274763
1-[2-(methylsulfamoyl)ethyl]-3-phenylurea
CID 110292892
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3-phenylthiourea?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-phenylthiourea (CID 113230875) is 1-(2-ethylsulfonylethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-phenylthiourea is CCS(=O)(=O)CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-phenylthiourea?
The InChIKey is OYKLSKUZTORIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-2-17(14,15)9-8-12-11(16)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-3-phenylthiourea?
1-(2-ethylsulfonylethyl)-3-phenylthiourea has a molecular weight of 272.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-phenylthiourea is sourced from PubChem (CID 113230875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).