1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C15H23FN2O2S — CID 111454076

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C15H23FN2O2S/c1-11(9-19)12(2)18-15(20)17-7-8-21-10-13-5-3-4-6-14(13)16/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20)
InChIKeyAWDSPVZTSQCAOW-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.38
Rot. Bonds8

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111454076) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111454076
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C15H23FN2O2S/c1-11(9-19)12(2)18-15(20)17-7-8-21-10-13-5-3-4-6-14(13)16/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20)
InChIKeyAWDSPVZTSQCAOW-UHFFFAOYSA-N
XLogP2.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 132654566
(2R)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 94012917
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 92541687
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666770
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933179
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956122
4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
CID 120587259
2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 3657012

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111454076) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NCCSCc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is AWDSPVZTSQCAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-11(9-19)12(2)18-15(20)17-7-8-21-10-13-5-3-4-6-14(13)16/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 314.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111454076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).