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

C14H21FN2O3S — CID 111969782

IUPAC3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)Nc1ccc(S(C)=O)c(F)c1)C(C)C
InChIInChI=1S/C14H21FN2O3S/c1-9(2)17(8-10(3)18)14(19)16-11-5-6-13(21(4)20)12(15)7-11/h5-7,9-10,18H,8H2,1-4H3,(H,16,19)
InChIKeyQYNHBHCZSLXOQG-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.19
Rot. Bonds5

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

3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea (PubChem CID 111969782) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
PubChem CID111969782
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)Nc1ccc(S(C)=O)c(F)c1)C(C)C
InChIInChI=1S/C14H21FN2O3S/c1-9(2)17(8-10(3)18)14(19)16-11-5-6-13(21(4)20)12(15)7-11/h5-7,9-10,18H,8H2,1-4H3,(H,16,19)
InChIKeyQYNHBHCZSLXOQG-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxypropyl)-3-(4-methylsulfinylphenyl)-1-propan-2-ylurea
CID 111969781
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149
1-(2-hydroxypropyl)-1-propan-2-yl-3-(4-propan-2-yloxyphenyl)urea
CID 111754632
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea
CID 99715063
1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
CID 99787019
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
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99581371
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The IUPAC name of 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea (CID 111969782) is 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The canonical SMILES for 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea is CC(O)CN(C(=O)Nc1ccc(S(C)=O)c(F)c1)C(C)C.
What is the InChIKey of 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The InChIKey is QYNHBHCZSLXOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-9(2)17(8-10(3)18)14(19)16-11-5-6-13(21(4)20)12(15)7-11/h5-7,9-10,18H,8H2,1-4H3,(H,16,19).
What are the key properties of 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea?
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea has a molecular weight of 316.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea is sourced from PubChem (CID 111969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).