1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea

C14H13FN2O3S — CID 99787019

IUPAC1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
SMILESC[S@](=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1F
InChIInChI=1S/C14H13FN2O3S/c1-21(20)13-7-4-10(8-12(13)15)17-14(19)16-9-2-5-11(18)6-3-9/h2-8,18H,1H3,(H2,16,17,19)/t21-/m0/s1
InChIKeyLKLVEMOXZFBSIO-NRFANRHFSA-N
MW308.33 g/mol
LogP2.91
Rot. Bonds3

About 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea

1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea (PubChem CID 99787019) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
PubChem CID99787019
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
SMILESC[S@](=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1F
InChIInChI=1S/C14H13FN2O3S/c1-21(20)13-7-4-10(8-12(13)15)17-14(19)16-9-2-5-11(18)6-3-9/h2-8,18H,1H3,(H2,16,17,19)/t21-/m0/s1
InChIKeyLKLVEMOXZFBSIO-NRFANRHFSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149
1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 99818198
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxyphenyl)urea
CID 99787005
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(3-fluoro-4-methylsulfinylphenyl)urea
CID 136512166
1-(3-fluoro-4-methylsulfinylphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 71865565
N-(3-fluoro-4-methylsulfinylphenyl)-1H-pyrazole-5-carboxamide
CID 75394550
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline
CID 97236799
(2S)-2-(benzimidazol-1-yl)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]propanamide
CID 97249332
1-(4-acetylphenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64782791
(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
CID 97232295

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea (CID 99787019) is 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea is C[S@](=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea?
The InChIKey is LKLVEMOXZFBSIO-NRFANRHFSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-21(20)13-7-4-10(8-12(13)15)17-14(19)16-9-2-5-11(18)6-3-9/h2-8,18H,1H3,(H2,16,17,19)/t21-/m0/s1.
What are the key properties of 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea?
1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea has a molecular weight of 308.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 99787019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).