3-(2-methoxypropyl)-1-methyl-1-sulfanylurea

C6H14N2O2S — CID 88804438

IUPAC3-(2-methoxypropyl)-1-methyl-1-sulfanylurea
SMILESCOC(C)CNC(=O)N(C)S
InChIInChI=1S/C6H14N2O2S/c1-5(10-3)4-7-6(9)8(2)11/h5,11H,4H2,1-3H3,(H,7,9)
InChIKeyRAHZCKGHFLVEQB-UHFFFAOYSA-N
MW178.26 g/mol
LogP0.51
Rot. Bonds3

About 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea

3-(2-methoxypropyl)-1-methyl-1-sulfanylurea (PubChem CID 88804438) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea.

Molecular Properties

Compound Name3-(2-methoxypropyl)-1-methyl-1-sulfanylurea
PubChem CID88804438
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name3-(2-methoxypropyl)-1-methyl-1-sulfanylurea
SMILESCOC(C)CNC(=O)N(C)S
InChIInChI=1S/C6H14N2O2S/c1-5(10-3)4-7-6(9)8(2)11/h5,11H,4H2,1-3H3,(H,7,9)
InChIKeyRAHZCKGHFLVEQB-UHFFFAOYSA-N
XLogP0.51
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea?
The IUPAC name of 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea (CID 88804438) is 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea.
What is the SMILES notation for 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea?
The canonical SMILES for 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea is COC(C)CNC(=O)N(C)S.
What is the InChIKey of 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea?
The InChIKey is RAHZCKGHFLVEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-5(10-3)4-7-6(9)8(2)11/h5,11H,4H2,1-3H3,(H,7,9).
What are the key properties of 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea?
3-(2-methoxypropyl)-1-methyl-1-sulfanylurea has a molecular weight of 178.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropyl)-1-methyl-1-sulfanylurea is sourced from PubChem (CID 88804438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).