1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

C14H21FN2O2S — CID 95984557

IUPAC1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S/c1-14(19,7-8-20-2)10-17-13(18)16-9-11-3-5-12(15)6-4-11/h3-6,19H,7-10H2,1-2H3,(H2,16,17,18)/t14-/m0/s1
InChIKeyDYGOKSMDXOPFCW-AWEZNQCLSA-N
MW300.40 g/mol
LogP2.13
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (PubChem CID 95984557) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
PubChem CID95984557
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S/c1-14(19,7-8-20-2)10-17-13(18)16-9-11-3-5-12(15)6-4-11/h3-6,19H,7-10H2,1-2H3,(H2,16,17,18)/t14-/m0/s1
InChIKeyDYGOKSMDXOPFCW-AWEZNQCLSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea with MolForge

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Related Compounds

N-[(2-fluorobenzyl)carbamoyl]-L-methionine
CID 664357
(S)-2-(3-(4-fluorobenzyl)ureido)-4-(methylthio)butanoic acid
CID 664124
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-Benzyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 49670584
2-[(2-Fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 3980383
N-[(4-fluorobenzyl)carbamoyl]methionine
CID 4646749
1-(4-Fluorobenzyl)-3-((1-hydroxycyclopentyl)methyl)urea
CID 49670590
1-(2-Cyclopropyl-2-hydroxypropyl)-3-(4-fluorobenzyl)urea
CID 52992808
N1-(4-fluorobenzyl)-N2-(2-hydroxy-2-methyl-3-(methylthio)propyl)oxalamide
CID 71787229
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
N1-(4-fluorobenzyl)-N2-(2-hydroxy-2-methyl-4-(methylthio)butyl)oxalamide
CID 71787377
(3R*,4R*)-N-(4-fluorobenzyl)-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide
CID 72891489

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (CID 95984557) is 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is CSCC[C@](C)(O)CNC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The InChIKey is DYGOKSMDXOPFCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-14(19,7-8-20-2)10-17-13(18)16-9-11-3-5-12(15)6-4-11/h3-6,19H,7-10H2,1-2H3,(H2,16,17,18)/t14-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea has a molecular weight of 300.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is sourced from PubChem (CID 95984557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).