1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea

C8H18N2OS2 — CID 20564655

IUPAC1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea
SMILESCCSCCSCCNC(=O)NC
InChIInChI=1S/C8H18N2OS2/c1-3-12-6-7-13-5-4-10-8(11)9-2/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeySKPPLTYQVXAERJ-UHFFFAOYSA-N
MW222.38 g/mol
LogP1.40
Rot. Bonds7

About 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea

1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea (PubChem CID 20564655) has the molecular formula C8H18N2OS2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea
PubChem CID20564655
Molecular FormulaC8H18N2OS2
Molecular Weight222.38 g/mol
Exact Mass222.09
IUPAC Name1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea
SMILESCCSCCSCCNC(=O)NC
InChIInChI=1S/C8H18N2OS2/c1-3-12-6-7-13-5-4-10-8(11)9-2/h3-7H2,1-2H3,(H2,9,10,11)
InChIKeySKPPLTYQVXAERJ-UHFFFAOYSA-N
XLogP1.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 51.40
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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Related Compounds

[2-(Methylsulfanyl)ethyl]urea
CID 248540
1,3-Bis(2-(methylsulfanyl)ethyl)urea
CID 86123774
3,3-Dimethyl-1-(2-(methylsulfanyl)ethyl)urea
CID 115575774
3-[2-(Methylamino)ethyl]-1-[2-(methylsulfanyl)ethyl]urea hydrochloride
CID 146049127
3-[2-(Dimethylamino)ethyl]-1-[2-(methylsulfanyl)ethyl]urea
CID 165670898
(2-((2-(Ethylthio)ethyl)thio)ethyl)urea
CID 3024161
1,1'-(Disulfanediyldiethane-2,1-diyl)bis(3-methylurea)
CID 349413
1-[2-(Methylamino)ethyl]-3-[2-(methylsulfanyl)ethyl]urea
CID 146049128
1,3-Bis(2-propylsulfanylethyl)urea
CID 300590
S-{2-[(dimethylcarbamoyl)amino]ethyl} dimethylcarbamothioate
CID 91696205
N-Methyl-1-[2-(methylcarbamoylamino)ethylsulfanyl]formamide
CID 349968
1-Ethyl-3-[2-[2-(ethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
CID 9814650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea (CID 20564655) is 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea is CCSCCSCCNC(=O)NC.
What is the InChIKey of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea?
The InChIKey is SKPPLTYQVXAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS2/c1-3-12-6-7-13-5-4-10-8(11)9-2/h3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea?
1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea has a molecular weight of 222.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylsulfanylethylsulfanyl)ethyl]-3-methylurea is sourced from PubChem (CID 20564655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).