1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea

C13H17FN2O3S — CID 71844408

IUPAC1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCN(C(=O)Nc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H17FN2O3S/c1-20(18,19)8-7-16(12-5-6-12)13(17)15-11-4-2-3-10(14)9-11/h2-4,9,12H,5-8H2,1H3,(H,15,17)
InChIKeyPDNYBOIBTWXRHQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds5

About 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea

1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea (PubChem CID 71844408) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea
PubChem CID71844408
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCN(C(=O)Nc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H17FN2O3S/c1-20(18,19)8-7-16(12-5-6-12)13(17)15-11-4-2-3-10(14)9-11/h2-4,9,12H,5-8H2,1H3,(H,15,17)
InChIKeyPDNYBOIBTWXRHQ-UHFFFAOYSA-N
XLogP1.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
1-cyclopropyl-3-(3-fluorophenyl)-1-(piperidin-2-ylmethyl)urea
CID 106629695
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
1-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584064
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
CID 1454662
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
1-cyclopropyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 43429992

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea (CID 71844408) is 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea is CS(=O)(=O)CCN(C(=O)Nc1cccc(F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea?
The InChIKey is PDNYBOIBTWXRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-20(18,19)8-7-16(12-5-6-12)13(17)15-11-4-2-3-10(14)9-11/h2-4,9,12H,5-8H2,1H3,(H,15,17).
What are the key properties of 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea?
1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea has a molecular weight of 300.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 71844408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).