1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C14H21FN2O2S — CID 111438054

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C14H21FN2O2S/c1-10-6-11(4-5-12(10)15)7-16-13(18)17-8-14(2,19)9-20-3/h4-6,19H,7-9H2,1-3H3,(H2,16,17,18)
InChIKeyOWEAYDXIAMEPRB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.05
Rot. Bonds6

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111438054) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111438054
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C14H21FN2O2S/c1-10-6-11(4-5-12(10)15)7-16-13(18)17-8-14(2,19)9-20-3/h4-6,19H,7-9H2,1-3H3,(H2,16,17,18)
InChIKeyOWEAYDXIAMEPRB-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
CID 95984213
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454178
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
N-ethyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]acetamide
CID 86993800
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937008
2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
CID 115175082
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-3-phenylbutanamide
CID 110024507

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111438054) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is OWEAYDXIAMEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10-6-11(4-5-12(10)15)7-16-13(18)17-8-14(2,19)9-20-3/h4-6,19H,7-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 300.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111438054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).