1,1-dimethyl-3-(2-methylsulfanylethyl)urea

C6H14N2OS — CID 115575774

IUPAC1,1-dimethyl-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(C)C
InChIInChI=1S/C6H14N2OS/c1-8(2)6(9)7-4-5-10-3/h4-5H2,1-3H3,(H,7,9)
InChIKeyLQJOKQONAIXYDY-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.62
Rot. Bonds3

About 1,1-dimethyl-3-(2-methylsulfanylethyl)urea

1,1-dimethyl-3-(2-methylsulfanylethyl)urea (PubChem CID 115575774) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-methylsulfanylethyl)urea
PubChem CID115575774
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name1,1-dimethyl-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(C)C
InChIInChI=1S/C6H14N2OS/c1-8(2)6(9)7-4-5-10-3/h4-5H2,1-3H3,(H,7,9)
InChIKeyLQJOKQONAIXYDY-UHFFFAOYSA-N
XLogP0.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1-dimethyl-3-(2-methylsulfanylethyl)urea?
The IUPAC name of 1,1-dimethyl-3-(2-methylsulfanylethyl)urea (CID 115575774) is 1,1-dimethyl-3-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(2-methylsulfanylethyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(2-methylsulfanylethyl)urea is CSCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(2-methylsulfanylethyl)urea?
The InChIKey is LQJOKQONAIXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-8(2)6(9)7-4-5-10-3/h4-5H2,1-3H3,(H,7,9).
What are the key properties of 1,1-dimethyl-3-(2-methylsulfanylethyl)urea?
1,1-dimethyl-3-(2-methylsulfanylethyl)urea has a molecular weight of 162.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 115575774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).