3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea

C13H26N2O3S — CID 95968826

IUPAC3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea
SMILESC[C@@H](C1CC1)N(C)C(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-10(11-6-7-11)15(5)12(16)14-8-9-19(17,18)13(2,3)4/h10-11H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyLDZLILWMJYYRSE-JTQLQIEISA-N
MW290.43 g/mol
LogP1.64
Rot. Bonds5

About 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea

3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea (PubChem CID 95968826) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea
PubChem CID95968826
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea
SMILESC[C@@H](C1CC1)N(C)C(=O)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-10(11-6-7-11)15(5)12(16)14-8-9-19(17,18)13(2,3)4/h10-11H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyLDZLILWMJYYRSE-JTQLQIEISA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea (CID 95968826) is 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea is C[C@@H](C1CC1)N(C)C(=O)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea?
The InChIKey is LDZLILWMJYYRSE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-10(11-6-7-11)15(5)12(16)14-8-9-19(17,18)13(2,3)4/h10-11H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea?
3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea has a molecular weight of 290.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea is sourced from PubChem (CID 95968826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).