1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea

C12H15F3N2O2S — CID 111452632

IUPAC1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
SMILESCSCC(CCO)NC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c1-20-6-7(4-5-18)16-12(19)17-9-3-2-8(13)10(14)11(9)15/h2-3,7,18H,4-6H2,1H3,(H2,16,17,19)
InChIKeyZJHPSFBIRVGBJM-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.34
Rot. Bonds6

About 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea

1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 111452632) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID111452632
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
SMILESCSCC(CCO)NC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c1-20-6-7(4-5-18)16-12(19)17-9-3-2-8(13)10(14)11(9)15/h2-3,7,18H,4-6H2,1H3,(H2,16,17,19)
InChIKeyZJHPSFBIRVGBJM-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328543
1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111452609
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454178
2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328535
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(3-propan-2-ylphenyl)urea
CID 111452874
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
CID 111453829
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,6-dimethylbenzamide
CID 97328538

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea (CID 111452632) is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea is CSCC(CCO)NC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is ZJHPSFBIRVGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20-6-7(4-5-18)16-12(19)17-9-3-2-8(13)10(14)11(9)15/h2-3,7,18H,4-6H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea?
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 308.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 111452632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).