3-(2-methylsulfanylethylsulfanyl)propylurea

C7H16N2OS2 — CID 59941930

IUPAC3-(2-methylsulfanylethylsulfanyl)propylurea
SMILESCSCCSCCCNC(N)=O
InChIInChI=1S/C7H16N2OS2/c1-11-5-6-12-4-2-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
InChIKeyONZXXZJQAWOGML-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.14
Rot. Bonds7

About 3-(2-methylsulfanylethylsulfanyl)propylurea

3-(2-methylsulfanylethylsulfanyl)propylurea (PubChem CID 59941930) has the molecular formula C7H16N2OS2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylsulfanyl)propylurea.

Molecular Properties

Compound Name3-(2-methylsulfanylethylsulfanyl)propylurea
PubChem CID59941930
Molecular FormulaC7H16N2OS2
Molecular Weight208.35 g/mol
Exact Mass208.07
IUPAC Name3-(2-methylsulfanylethylsulfanyl)propylurea
SMILESCSCCSCCCNC(N)=O
InChIInChI=1S/C7H16N2OS2/c1-11-5-6-12-4-2-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
InChIKeyONZXXZJQAWOGML-UHFFFAOYSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylsulfanyl)propylurea?
The IUPAC name of 3-(2-methylsulfanylethylsulfanyl)propylurea (CID 59941930) is 3-(2-methylsulfanylethylsulfanyl)propylurea.
What is the SMILES notation for 3-(2-methylsulfanylethylsulfanyl)propylurea?
The canonical SMILES for 3-(2-methylsulfanylethylsulfanyl)propylurea is CSCCSCCCNC(N)=O.
What is the InChIKey of 3-(2-methylsulfanylethylsulfanyl)propylurea?
The InChIKey is ONZXXZJQAWOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS2/c1-11-5-6-12-4-2-3-9-7(8)10/h2-6H2,1H3,(H3,8,9,10).
What are the key properties of 3-(2-methylsulfanylethylsulfanyl)propylurea?
3-(2-methylsulfanylethylsulfanyl)propylurea has a molecular weight of 208.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylsulfanyl)propylurea is sourced from PubChem (CID 59941930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).