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

C17H27FN2O2S — CID 111438333

IUPAC1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C17H27FN2O2S/c1-16(2,3)14(12-6-8-13(18)9-7-12)20-15(21)19-10-17(4,22)11-23-5/h6-9,14,22H,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyFXKMESIVQTVQBJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.33
Rot. Bonds6

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

1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111438333) has the molecular formula C17H27FN2O2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111438333
Molecular FormulaC17H27FN2O2S
Molecular Weight342.48 g/mol
Exact Mass342.18
IUPAC Name1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C17H27FN2O2S/c1-16(2,3)14(12-6-8-13(18)9-7-12)20-15(21)19-10-17(4,22)11-23-5/h6-9,14,22H,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyFXKMESIVQTVQBJ-UHFFFAOYSA-N
XLogP3.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438060
2-(4-fluorophenoxy)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984115
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
CID 111439069
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-oxobutanamide
CID 61249393
2-[[(1R)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]acetamide
CID 94197027
1-(1-cyclopropyl-2-phenylethyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438906
N-(4-fluorophenyl)-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]acetamide
CID 106246982
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438730
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 111438387
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438054

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111438333) is 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NC(c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is FXKMESIVQTVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2S/c1-16(2,3)14(12-6-8-13(18)9-7-12)20-15(21)19-10-17(4,22)11-23-5/h6-9,14,22H,10-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 342.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111438333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).