3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea

C9H20N2OS — CID 115686578

IUPAC3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea
SMILESCCCCNC(=O)N(C)CCSC
InChIInChI=1S/C9H20N2OS/c1-4-5-6-10-9(12)11(2)7-8-13-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyXJZJYBCMCCYGNT-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.79
Rot. Bonds6

About 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea

3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea (PubChem CID 115686578) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea
PubChem CID115686578
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea
SMILESCCCCNC(=O)N(C)CCSC
InChIInChI=1S/C9H20N2OS/c1-4-5-6-10-9(12)11(2)7-8-13-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyXJZJYBCMCCYGNT-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.79
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 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea (CID 115686578) is 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea is CCCCNC(=O)N(C)CCSC.
What is the InChIKey of 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea?
The InChIKey is XJZJYBCMCCYGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-5-6-10-9(12)11(2)7-8-13-3/h4-8H2,1-3H3,(H,10,12).
What are the key properties of 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea?
3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea has a molecular weight of 204.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 115686578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).