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

C14H21FN2O2S — CID 111454178

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C14H21FN2O2S/c1-10-7-11(3-4-13(10)15)8-16-14(19)17-12(5-6-18)9-20-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H2,16,17,19)
InChIKeyFPCMTOKVJJNPBI-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.05
Rot. Bonds7

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

1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (PubChem CID 111454178) 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-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
PubChem CID111454178
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C14H21FN2O2S/c1-10-7-11(3-4-13(10)15)8-16-14(19)17-12(5-6-18)9-20-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H2,16,17,19)
InChIKeyFPCMTOKVJJNPBI-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438054
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
CID 111452632
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
1-[2-(dimethylamino)-1-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994324
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987897
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,6-dimethylbenzamide
CID 97328538
N-ethyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]acetamide
CID 86993800
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695416
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (CID 111454178) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is CSCC(CCO)NC(=O)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The InChIKey is FPCMTOKVJJNPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10-7-11(3-4-13(10)15)8-16-14(19)17-12(5-6-18)9-20-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea has a molecular weight of 300.40 g/mol, XLogP of 2.05, 7 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-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111454178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).