1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea

C15H21FN2O3S — CID 71856069

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea
SMILESCN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)c(F)c1
InChIInChI=1S/C15H21FN2O3S/c1-18(7-8-21-10-11-3-4-11)15(19)17-12-5-6-14(22(2)20)13(16)9-12/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyALZUFZNKGGRAJG-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.45
Rot. Bonds7

About 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea

1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea (PubChem CID 71856069) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea
PubChem CID71856069
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea
SMILESCN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)c(F)c1
InChIInChI=1S/C15H21FN2O3S/c1-18(7-8-21-10-11-3-4-11)15(19)17-12-5-6-14(22(2)20)13(16)9-12/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyALZUFZNKGGRAJG-UHFFFAOYSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea (CID 71856069) is 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea is CN(CCOCC1CC1)C(=O)Nc1ccc(S(C)=O)c(F)c1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea?
The InChIKey is ALZUFZNKGGRAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-18(7-8-21-10-11-3-4-11)15(19)17-12-5-6-14(22(2)20)13(16)9-12/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea?
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea has a molecular weight of 328.41 g/mol, XLogP of 2.45, 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]-3-(3-fluoro-4-methylsulfinylphenyl)-1-methylurea is sourced from PubChem (CID 71856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).