3-methoxypropylsulfanylurea

C5H12N2O2S — CID 174470300

IUPAC3-methoxypropylsulfanylurea
SMILESCOCCCSNC(N)=O
InChIInChI=1S/C5H12N2O2S/c1-9-3-2-4-10-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyXIWTVNRMIGXCLB-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.34
Rot. Bonds5

About 3-methoxypropylsulfanylurea

3-methoxypropylsulfanylurea (PubChem CID 174470300) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-methoxypropylsulfanylurea.

Molecular Properties

Compound Name3-methoxypropylsulfanylurea
PubChem CID174470300
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name3-methoxypropylsulfanylurea
SMILESCOCCCSNC(N)=O
InChIInChI=1S/C5H12N2O2S/c1-9-3-2-4-10-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyXIWTVNRMIGXCLB-UHFFFAOYSA-N
XLogP0.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropylsulfanylurea?
The IUPAC name of 3-methoxypropylsulfanylurea (CID 174470300) is 3-methoxypropylsulfanylurea.
What is the SMILES notation for 3-methoxypropylsulfanylurea?
The canonical SMILES for 3-methoxypropylsulfanylurea is COCCCSNC(N)=O.
What is the InChIKey of 3-methoxypropylsulfanylurea?
The InChIKey is XIWTVNRMIGXCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-9-3-2-4-10-7-5(6)8/h2-4H2,1H3,(H3,6,7,8).
What are the key properties of 3-methoxypropylsulfanylurea?
3-methoxypropylsulfanylurea has a molecular weight of 164.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropylsulfanylurea is sourced from PubChem (CID 174470300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).