1-ethyl-3-(4-ethylphenyl)sulfonylthiourea

C11H16N2O2S2 — CID 955779

IUPAC1-ethyl-3-(4-ethylphenyl)sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C11H16N2O2S2/c1-3-9-5-7-10(8-6-9)17(14,15)13-11(16)12-4-2/h5-8H,3-4H2,1-2H3,(H2,12,13,16)
InChIKeyHPIYMWSRCZTJHQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.42
Rot. Bonds4

About 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea

1-ethyl-3-(4-ethylphenyl)sulfonylthiourea (PubChem CID 955779) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-ethylphenyl)sulfonylthiourea
PubChem CID955779
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Name1-ethyl-3-(4-ethylphenyl)sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C11H16N2O2S2/c1-3-9-5-7-10(8-6-9)17(14,15)13-11(16)12-4-2/h5-8H,3-4H2,1-2H3,(H2,12,13,16)
InChIKeyHPIYMWSRCZTJHQ-UHFFFAOYSA-N
XLogP1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea?
The IUPAC name of 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea (CID 955779) is 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea?
The canonical SMILES for 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea is CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea?
The InChIKey is HPIYMWSRCZTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-3-9-5-7-10(8-6-9)17(14,15)13-11(16)12-4-2/h5-8H,3-4H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea?
1-ethyl-3-(4-ethylphenyl)sulfonylthiourea has a molecular weight of 272.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-ethylphenyl)sulfonylthiourea is sourced from PubChem (CID 955779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).