1-ethyl-3-methylsulfonylthiourea

C4H10N2O2S2 — CID 5367360

IUPAC1-ethyl-3-methylsulfonylthiourea
SMILESCCNC(=S)NS(C)(=O)=O
InChIInChI=1S/C4H10N2O2S2/c1-3-5-4(9)6-10(2,7)8/h3H2,1-2H3,(H2,5,6,9)
InChIKeySBWFYQBIKKKNBM-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.57
Rot. Bonds2

About 1-ethyl-3-methylsulfonylthiourea

1-ethyl-3-methylsulfonylthiourea (PubChem CID 5367360) has the molecular formula C4H10N2O2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-ethyl-3-methylsulfonylthiourea.

Molecular Properties

Compound Name1-ethyl-3-methylsulfonylthiourea
PubChem CID5367360
Molecular FormulaC4H10N2O2S2
Molecular Weight182.27 g/mol
Exact Mass182.02
IUPAC Name1-ethyl-3-methylsulfonylthiourea
SMILESCCNC(=S)NS(C)(=O)=O
InChIInChI=1S/C4H10N2O2S2/c1-3-5-4(9)6-10(2,7)8/h3H2,1-2H3,(H2,5,6,9)
InChIKeySBWFYQBIKKKNBM-UHFFFAOYSA-N
XLogP-0.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.57
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-methylsulfonylthiourea?
The IUPAC name of 1-ethyl-3-methylsulfonylthiourea (CID 5367360) is 1-ethyl-3-methylsulfonylthiourea.
What is the SMILES notation for 1-ethyl-3-methylsulfonylthiourea?
The canonical SMILES for 1-ethyl-3-methylsulfonylthiourea is CCNC(=S)NS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-methylsulfonylthiourea?
The InChIKey is SBWFYQBIKKKNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S2/c1-3-5-4(9)6-10(2,7)8/h3H2,1-2H3,(H2,5,6,9).
What are the key properties of 1-ethyl-3-methylsulfonylthiourea?
1-ethyl-3-methylsulfonylthiourea has a molecular weight of 182.27 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylsulfonylthiourea is sourced from PubChem (CID 5367360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).