1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea

C17H28N2O3S — CID 111754902

IUPAC1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1cccc(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C17H28N2O3S/c1-6-17(5,12-20)19-15(21)18-14-9-7-8-13(10-14)11-23(22)16(2,3)4/h7-10,20H,6,11-12H2,1-5H3,(H2,18,19,21)
InChIKeyFLELBQBAWSMDNW-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea

1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111754902) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111754902
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
SMILESCCC(C)(CO)NC(=O)Nc1cccc(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C17H28N2O3S/c1-6-17(5,12-20)19-15(21)18-14-9-7-8-13(10-14)11-23(22)16(2,3)4/h7-10,20H,6,11-12H2,1-5H3,(H2,18,19,21)
InChIKeyFLELBQBAWSMDNW-UHFFFAOYSA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(ethylsulfanylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926572
1-[3-(cyclohexyloxymethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754772
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 99835815
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea (CID 111754902) is 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea is CCC(C)(CO)NC(=O)Nc1cccc(CS(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is FLELBQBAWSMDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-6-17(5,12-20)19-15(21)18-14-9-7-8-13(10-14)11-23(22)16(2,3)4/h7-10,20H,6,11-12H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea?
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 340.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111754902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).