1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C13H18ClFN2O2S — CID 111438597

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-13(19,8-20-2)7-17-12(18)16-6-9-3-4-11(15)10(14)5-9/h3-5,19H,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyWWKXGKFTEFOKOZ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.39
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111438597) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111438597
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-13(19,8-20-2)7-17-12(18)16-6-9-3-4-11(15)10(14)5-9/h3-5,19H,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyWWKXGKFTEFOKOZ-UHFFFAOYSA-N
XLogP2.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
1-[(2,4-Dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981478
N1-(4-chlorobenzyl)-N2-(2-hydroxy-2-methyl-3-(methylthio)propyl)oxalamide
CID 71787235
1-Benzyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787406
1-[(3-Chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea
CID 87459052
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea
CID 143763830
1-[(3-Chloro-2-fluorophenyl)methyl]-3-methylurea
CID 154460032
2-[(3-Chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid
CID 170305821
2-[(2-Chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43081438
N-[(3-chloro-4-fluorophenyl)methyl]thiomorpholine-4-carboxamide
CID 53549421
2-[(3-Chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid
CID 55085967

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111438597) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is WWKXGKFTEFOKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-13(19,8-20-2)7-17-12(18)16-6-9-3-4-11(15)10(14)5-9/h3-5,19H,6-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 320.82 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).