1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea

C14H22N2O3S — CID 111969781

IUPAC1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)Nc1ccc(S(C)=O)cc1)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-10(2)16(9-11(3)17)14(18)15-12-5-7-13(8-6-12)20(4)19/h5-8,10-11,17H,9H2,1-4H3,(H,15,18)
InChIKeyYLOZLYWRGJMRRJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.05
Rot. Bonds5

About 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea

1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea (PubChem CID 111969781) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea
PubChem CID111969781
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)Nc1ccc(S(C)=O)cc1)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-10(2)16(9-11(3)17)14(18)15-12-5-7-13(8-6-12)20(4)19/h5-8,10-11,17H,9H2,1-4H3,(H,15,18)
InChIKeyYLOZLYWRGJMRRJ-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782
1-(2-hydroxypropyl)-1-propan-2-yl-3-(4-propan-2-yloxyphenyl)urea
CID 111754632
1-(2-hydroxypropyl)-3-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylurea
CID 111969735
1-(2-hydroxypropyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-propan-2-ylurea
CID 111969776
1-(2-hydroxypropyl)-1-propan-2-yl-3-[4-(triazol-1-yl)phenyl]urea
CID 111969731
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
3-(2-tert-butylpyrimidin-5-yl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969725
1-methyl-3-[4-[(S)-methylsulfinyl]phenyl]-1-[(1-phenylcyclopropyl)methyl]urea
CID 99830156
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea (CID 111969781) is 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea is CC(O)CN(C(=O)Nc1ccc(S(C)=O)cc1)C(C)C.
What is the InChIKey of 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea?
The InChIKey is YLOZLYWRGJMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(2)16(9-11(3)17)14(18)15-12-5-7-13(8-6-12)20(4)19/h5-8,10-11,17H,9H2,1-4H3,(H,15,18).
What are the key properties of 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea?
1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea has a molecular weight of 298.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 111969781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).