1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

C15H22F2N2O3S — CID 111450691

IUPAC1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C15H22F2N2O3S/c1-15(2,3)23(22)8-7-18-14(21)19-9-12(20)13-10(16)5-4-6-11(13)17/h4-6,12,20H,7-9H2,1-3H3,(H2,18,19,21)
InChIKeyVDEHHVZWTKBHPO-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.84
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (PubChem CID 111450691) has the molecular formula C15H22F2N2O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
PubChem CID111450691
Molecular FormulaC15H22F2N2O3S
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C15H22F2N2O3S/c1-15(2,3)23(22)8-7-18-14(21)19-9-12(20)13-10(16)5-4-6-11(13)17/h4-6,12,20H,7-9H2,1-3H3,(H2,18,19,21)
InChIKeyVDEHHVZWTKBHPO-UHFFFAOYSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450361
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482933
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 97072900
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450631
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 111450510
1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 95775482
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(1-methoxybutan-2-yl)urea
CID 111450715
1-(2,6-difluorophenyl)-2-(2-methylpentan-2-ylamino)ethanol
CID 115609626
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 111451534
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)propanamide
CID 111451334

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (CID 111450691) is 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is CC(C)(C)S(=O)CCNC(=O)NCC(O)c1c(F)cccc1F.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is VDEHHVZWTKBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O3S/c1-15(2,3)23(22)8-7-18-14(21)19-9-12(20)13-10(16)5-4-6-11(13)17/h4-6,12,20H,7-9H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 348.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 111450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).