1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea

C13H18ClFN2O3S — CID 97328956

IUPAC1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
SMILESC[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1)[S@](C)=O
InChIInChI=1S/C13H18ClFN2O3S/c1-8(21(2)20)6-16-13(19)17-7-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,12-,21+/m1/s1
InChIKeyKWKSRFHVEPKNIT-CMUGJPQCSA-N
MW336.82 g/mol
LogP1.58
Rot. Bonds6

About 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea

1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea (PubChem CID 97328956) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
PubChem CID97328956
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
SMILESC[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1)[S@](C)=O
InChIInChI=1S/C13H18ClFN2O3S/c1-8(21(2)20)6-16-13(19)17-7-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,12-,21+/m1/s1
InChIKeyKWKSRFHVEPKNIT-CMUGJPQCSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea with MolForge

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Related Compounds

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248881
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248880
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 97248748
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97328923
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
CID 97328960
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
CID 97248868
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-ethylpyrazole-4-carboxamide
CID 75394518
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129421908
1-(5-chloro-2-methylphenyl)-3-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 51944865
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea?
The IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea (CID 97328956) is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea is C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1)[S@](C)=O.
What is the InChIKey of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea?
The InChIKey is KWKSRFHVEPKNIT-CMUGJPQCSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-8(21(2)20)6-16-13(19)17-7-12(18)9-3-4-10(14)11(15)5-9/h3-5,8,12,18H,6-7H2,1-2H3,(H2,16,17,19)/t8-,12-,21+/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea?
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea has a molecular weight of 336.82 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea is sourced from PubChem (CID 97328956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).