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

C16H17FN2O3S — CID 99818198

IUPAC1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc([S@@](C)=O)c(F)c1)c1cccc(O)c1
InChIInChI=1S/C16H17FN2O3S/c1-10(11-4-3-5-13(20)8-11)18-16(21)19-12-6-7-15(23(2)22)14(17)9-12/h3-10,20H,1-2H3,(H2,18,19,21)/t10-,23+/m0/s1
InChIKeyZCZBZZRMPZFTCO-SDWAUSNYSA-N
MW336.39 g/mol
LogP3.15
Rot. Bonds4

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

1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea (PubChem CID 99818198) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
PubChem CID99818198
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc([S@@](C)=O)c(F)c1)c1cccc(O)c1
InChIInChI=1S/C16H17FN2O3S/c1-10(11-4-3-5-13(20)8-11)18-16(21)19-12-6-7-15(23(2)22)14(17)9-12/h3-10,20H,1-2H3,(H2,18,19,21)/t10-,23+/m0/s1
InChIKeyZCZBZZRMPZFTCO-SDWAUSNYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149
1-(4-chloro-2,6-difluoro-3-methylphenyl)-3-[(1R)-1-(3-hydroxyphenyl)ethyl]urea
CID 166228076
1-[1-(3-aminophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 43298096
1-[4-[1-(3-hydroxyphenyl)ethylamino]phenyl]-3-methylurea
CID 43744418
2-fluoro-4-[1-(3-hydroxyphenyl)ethylamino]phenol
CID 64793713
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methylphenyl)ethyl]urea
CID 17087489
1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
CID 51944481
1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-propylurea
CID 95239729
N-[3-[(1R)-1-[(4-tert-butylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 51944255
N-[3-[(1R)-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]phenyl]acetamide
CID 51944566

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?
The IUPAC name of 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea (CID 99818198) is 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea is C[C@H](NC(=O)Nc1ccc([S@@](C)=O)c(F)c1)c1cccc(O)c1.
What is the InChIKey of 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?
The InChIKey is ZCZBZZRMPZFTCO-SDWAUSNYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-10(11-4-3-5-13(20)8-11)18-16(21)19-12-6-7-15(23(2)22)14(17)9-12/h3-10,20H,1-2H3,(H2,18,19,21)/t10-,23+/m0/s1.
What are the key properties of 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?
1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea has a molecular weight of 336.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 99818198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).