1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

C11H14F2N2O2S — CID 94818398

IUPAC1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H14F2N2O2S/c1-7(6-16)14-11(17)15-8-4-2-3-5-9(8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m0/s1
InChIKeyJWTPQZFJRMWWLJ-ZETCQYMHSA-N
MW276.31 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 94818398) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID94818398
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H14F2N2O2S/c1-7(6-16)14-11(17)15-8-4-2-3-5-9(8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m0/s1
InChIKeyJWTPQZFJRMWWLJ-ZETCQYMHSA-N
XLogP2.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 94818398) is 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is C[C@@H](CO)NC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is JWTPQZFJRMWWLJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-7(6-16)14-11(17)15-8-4-2-3-5-9(8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m0/s1.
What are the key properties of 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 276.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 94818398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).