1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea

C14H22N2O2S — CID 71787406

IUPAC1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
SMILESCSCCC(C)(O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-14(18,8-9-19-2)11-16-13(17)15-10-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H2,15,16,17)
InChIKeyYHADOWNLKXVROT-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.99
Rot. Bonds7

About 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea

1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea (PubChem CID 71787406) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
PubChem CID71787406
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
SMILESCSCCC(C)(O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-14(18,8-9-19-2)11-16-13(17)15-10-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H2,15,16,17)
InChIKeyYHADOWNLKXVROT-UHFFFAOYSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(4-Fluorobenzyl)-3-((1-hydroxycyclopentyl)methyl)urea
CID 49670590
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-(2-Hydroxy-2-methyl-4-(methylthio)butyl)-3-(o-tolyl)urea
CID 71787407
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
1-[[4-[(Dimethylamino)methyl]phenyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920209
(S)-1-{[(p-fluorophenyl)methyl]carbamoylcarbonylamino}-2-methyl-4-(methylthio)-2-butanol
CID 95984493
1-Benzyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 49670584
(R)-1-(3-benzylureido)-2-cyclopropyl-2-propanol
CID 52907191
1-Benzyl-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724274

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The IUPAC name of 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea (CID 71787406) is 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea.
What is the SMILES notation for 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The canonical SMILES for 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea is CSCCC(C)(O)CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The InChIKey is YHADOWNLKXVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(18,8-9-19-2)11-16-13(17)15-10-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea has a molecular weight of 282.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea is sourced from PubChem (CID 71787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).