3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea

C12H16F2N2O2S — CID 110890261

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-2-16(7-8-17)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,11,17H,2,7-8H2,1H3,(H,15,18)
InChIKeyXPBYKPMZHXGZRL-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.85
Rot. Bonds6

About 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 110890261) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID110890261
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-2-16(7-8-17)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,11,17H,2,7-8H2,1H3,(H,15,18)
InChIKeyXPBYKPMZHXGZRL-UHFFFAOYSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010057
3-[4-(2-chlorophenyl)sulfanylphenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 167979146
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 112759116
1-ethyl-1-(2-hydroxyethyl)-3-(4-pentylphenyl)urea
CID 110890910
3-[4-chloro-3-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 75451514
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914152
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 61341512
N-[4-(difluoromethylsulfanyl)phenyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 111334131

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 110890261) is 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is XPBYKPMZHXGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-16(7-8-17)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,11,17H,2,7-8H2,1H3,(H,15,18).
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 290.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110890261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).