1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

C15H23FN2O2S — CID 111455614

IUPAC1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NC(C)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(8-12-4-3-5-13(16)9-12)17-15(20)18-14(6-7-19)10-21-2/h3-5,9,11,14,19H,6-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyXWAQJTGLCKDITE-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.17
Rot. Bonds8

About 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (PubChem CID 111455614) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
PubChem CID111455614
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NC(C)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-11(8-12-4-3-5-13(16)9-12)17-15(20)18-14(6-7-19)10-21-2/h3-5,9,11,14,19H,6-8,10H2,1-2H3,(H2,17,18,20)
InChIKeyXWAQJTGLCKDITE-UHFFFAOYSA-N
XLogP2.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(3-fluorophenyl)propan-2-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856761
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-[1-(3-fluorophenyl)propan-2-yl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 115719668
3-[1-(3-fluorophenyl)propan-2-ylamino]-4,4-dimethylpentan-1-ol
CID 104925953
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,6-dimethylbenzamide
CID 97328538
2-(ethylsulfonylamino)-N-[1-(3-fluorophenyl)propan-2-yl]acetamide
CID 84590677
3-[1-(3-fluorophenyl)propan-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111426948
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454178
3-[(3-fluorophenyl)methylamino]butan-1-ol
CID 78997881
2-[1-(3-fluorophenyl)propan-2-ylamino]propanamide
CID 115708042
2-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylpentan-1-ol
CID 115712077

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (CID 111455614) is 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is CSCC(CCO)NC(=O)NC(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The InChIKey is XWAQJTGLCKDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-11(8-12-4-3-5-13(16)9-12)17-15(20)18-14(6-7-19)10-21-2/h3-5,9,11,14,19H,6-8,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea has a molecular weight of 314.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111455614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).