3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea

C12H16F2N2O2S — CID 110010057

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
SMILESCC(CO)N(C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-8(7-17)16(2)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,18)
InChIKeyOOGQFJWTGAGTQC-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.85
Rot. Bonds5

About 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea

3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea (PubChem CID 110010057) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
PubChem CID110010057
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
SMILESCC(CO)N(C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O2S/c1-8(7-17)16(2)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,18)
InChIKeyOOGQFJWTGAGTQC-UHFFFAOYSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-ethyl-1-(2-hydroxyethyl)urea
CID 110890261
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
2-[[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 18083018
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 112759116

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea (CID 110010057) is 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea is CC(CO)N(C)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
The InChIKey is OOGQFJWTGAGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-8(7-17)16(2)12(18)15-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea?
3-[4-(difluoromethylsulfanyl)phenyl]-1-(1-hydroxypropan-2-yl)-1-methylurea has a molecular weight of 290.33 g/mol, XLogP of 2.85, 5 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-(1-hydroxypropan-2-yl)-1-methylurea is sourced from PubChem (CID 110010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).