1-(benzenesulfonyl)-3-ethylthiourea

C9H12N2O2S2 — CID 914065

IUPAC1-(benzenesulfonyl)-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12N2O2S2/c1-2-10-9(14)11-15(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14)
InChIKeyVCBJLGXHPJFFNI-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.86
Rot. Bonds3

About 1-(benzenesulfonyl)-3-ethylthiourea

1-(benzenesulfonyl)-3-ethylthiourea (PubChem CID 914065) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-ethylthiourea
PubChem CID914065
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name1-(benzenesulfonyl)-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12N2O2S2/c1-2-10-9(14)11-15(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14)
InChIKeyVCBJLGXHPJFFNI-UHFFFAOYSA-N
XLogP0.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-ethylthiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-ethylthiourea (CID 914065) is 1-(benzenesulfonyl)-3-ethylthiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-ethylthiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-ethylthiourea is CCNC(=S)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-ethylthiourea?
The InChIKey is VCBJLGXHPJFFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-2-10-9(14)11-15(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14).
What are the key properties of 1-(benzenesulfonyl)-3-ethylthiourea?
1-(benzenesulfonyl)-3-ethylthiourea has a molecular weight of 244.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-ethylthiourea is sourced from PubChem (CID 914065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).