2-methylsulfonylethylthiourea

C4H10N2O2S2 — CID 60919048

IUPAC2-methylsulfonylethylthiourea
SMILESCS(=O)(=O)CCNC(N)=S
InChIInChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-6-4(5)9/h2-3H2,1H3,(H3,5,6,9)
InChIKeyDOJMAXCJKVTKDN-UHFFFAOYSA-N
MW182.27 g/mol
LogP-1.14
Rot. Bonds3

About 2-methylsulfonylethylthiourea

2-methylsulfonylethylthiourea (PubChem CID 60919048) has the molecular formula C4H10N2O2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-methylsulfonylethylthiourea.

Molecular Properties

Compound Name2-methylsulfonylethylthiourea
PubChem CID60919048
Molecular FormulaC4H10N2O2S2
Molecular Weight182.27 g/mol
Exact Mass182.02
IUPAC Name2-methylsulfonylethylthiourea
SMILESCS(=O)(=O)CCNC(N)=S
InChIInChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-6-4(5)9/h2-3H2,1H3,(H3,5,6,9)
InChIKeyDOJMAXCJKVTKDN-UHFFFAOYSA-N
XLogP-1.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-1.14
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 2-methylsulfonylethylthiourea?
The IUPAC name of 2-methylsulfonylethylthiourea (CID 60919048) is 2-methylsulfonylethylthiourea.
What is the SMILES notation for 2-methylsulfonylethylthiourea?
The canonical SMILES for 2-methylsulfonylethylthiourea is CS(=O)(=O)CCNC(N)=S.
What is the InChIKey of 2-methylsulfonylethylthiourea?
The InChIKey is DOJMAXCJKVTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S2/c1-10(7,8)3-2-6-4(5)9/h2-3H2,1H3,(H3,5,6,9).
What are the key properties of 2-methylsulfonylethylthiourea?
2-methylsulfonylethylthiourea has a molecular weight of 182.27 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethylthiourea is sourced from PubChem (CID 60919048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).