1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea

C19H24N2O2S — CID 56791628

IUPAC1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H24N2O2S/c1-15(2)12-20-19(22)21-18-10-6-9-17(11-18)14-24(23)13-16-7-4-3-5-8-16/h3-11,15H,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyVOFGXOXOAIKRJT-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.91
Rot. Bonds7

About 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea

1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea (PubChem CID 56791628) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
PubChem CID56791628
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H24N2O2S/c1-15(2)12-20-19(22)21-18-10-6-9-17(11-18)14-24(23)13-16-7-4-3-5-8-16/h3-11,15H,12-14H2,1-2H3,(H2,20,21,22)
InChIKeyVOFGXOXOAIKRJT-UHFFFAOYSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
N-[3-[[(R)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628833
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832
1-(2-chloropropyl)-3-phenylurea
CID 70181020
1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86962676
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
N-ethyl-3-(2-methylpropylcarbamoylamino)benzamide
CID 47200674
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 122146145

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea (CID 56791628) is 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)Nc1cccc(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea?
The InChIKey is VOFGXOXOAIKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-15(2)12-20-19(22)21-18-10-6-9-17(11-18)14-24(23)13-16-7-4-3-5-8-16/h3-11,15H,12-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea?
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea has a molecular weight of 344.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 56791628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).