1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea

C15H22N2O3S — CID 71856070

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea
SMILESCN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-17(9-10-20-11-12-3-4-12)15(18)16-13-5-7-14(8-6-13)21(2)19/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)
InChIKeyKILMNDZFLQFFKN-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea

1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea (PubChem CID 71856070) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea
PubChem CID71856070
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea
SMILESCN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-17(9-10-20-11-12-3-4-12)15(18)16-13-5-7-14(8-6-13)21(2)19/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)
InChIKeyKILMNDZFLQFFKN-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea (CID 71856070) is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea is CN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea?
The InChIKey is KILMNDZFLQFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(9-10-20-11-12-3-4-12)15(18)16-13-5-7-14(8-6-13)21(2)19/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea?
1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea has a molecular weight of 310.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(4-methylsulfinylphenyl)urea is sourced from PubChem (CID 71856070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).