1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C14H20ClFN2O2S — CID 75381164

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyNBNKRTAJEHZCTL-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.43
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 75381164) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID75381164
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyNBNKRTAJEHZCTL-UHFFFAOYSA-N
XLogP2.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)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

1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-[2-(2-Chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981464
N-[(S)-2-hydroxy-2-methyl-3-(methylthio)propyl](2-chloro-6-fluorophenyl)acetamide
CID 99695759
1-(2-Hydroxy-2-methyl-3-(methylthio)propyl)-3-phenethylurea
CID 71787247
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea
CID 143763830
2-[(2-Chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43081438
2-[(2-Chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 60707503
1-[2-(2-Chloro-6-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 71915969
1-[3-(3-Fluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925078
1-[2-(2-Chloro-6-fluorophenyl)ethyl]-3-(3-methylsulfonylpropyl)urea
CID 71969591
1-[2-(2-Chloro-6-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 71969592
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981451

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 75381164) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NCCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is NBNKRTAJEHZCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 334.84 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 75381164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).