1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea

C7H16N2O3S3 — CID 59941917

IUPAC1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
SMILESCOS(=O)NC(=O)NCCSCCSC
InChIInChI=1S/C7H16N2O3S3/c1-12-15(11)9-7(10)8-3-4-14-6-5-13-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyVIJLEVWLTYRRNM-UHFFFAOYSA-N
MW272.42 g/mol
LogP0.61
Rot. Bonds8

About 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea

1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea (PubChem CID 59941917) has the molecular formula C7H16N2O3S3 and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
PubChem CID59941917
Molecular FormulaC7H16N2O3S3
Molecular Weight272.42 g/mol
Exact Mass272.03
IUPAC Name1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
SMILESCOS(=O)NC(=O)NCCSCCSC
InChIInChI=1S/C7H16N2O3S3/c1-12-15(11)9-7(10)8-3-4-14-6-5-13-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyVIJLEVWLTYRRNM-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(2-(methylsulfanyl)ethyl)urea
CID 86123774
(2-((2-(Ethylthio)ethyl)thio)ethyl)urea
CID 3024161
N-(3,6-dithiaoctyl)-N'-methyl urea
CID 20564655
1-[2-(2-Ethylsulfanylethylsulfanyl)ethyl]-3-methylsulfonylurea
CID 20564656
2-(2-Methylsulfanylethylsulfanyl)ethylurea
CID 20564663
2-Ethylsulfanylethylurea
CID 21138948
1-(2-Ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
CID 57293728
2-(2-Propan-2-ylsulfanylethylsulfanyl)ethylurea
CID 59941915
1-Methyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea
CID 59941920
2-(2-Propylsulfanylethylsulfanyl)ethylurea
CID 59941923
3-(2-Methylsulfanylethylsulfanyl)propylurea
CID 59941930
1-[2-(2-Ethylsulfanylethylsulfanyl)ethyl]-3-methoxysulfinylurea
CID 59941931

Frequently Asked Questions

What is the IUPAC name of 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea?
The IUPAC name of 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea (CID 59941917) is 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea is COS(=O)NC(=O)NCCSCCSC.
What is the InChIKey of 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea?
The InChIKey is VIJLEVWLTYRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S3/c1-12-15(11)9-7(10)8-3-4-14-6-5-13-2/h3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea?
1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea has a molecular weight of 272.42 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxysulfinyl-3-[2-(2-methylsulfanylethylsulfanyl)ethyl]urea is sourced from PubChem (CID 59941917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).