3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

C12H14ClF3N2O2S — CID 97333824

IUPAC3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCSc1ccc(Cl)cc1NC(=O)N(C)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2S/c1-18(6-10(19)12(14,15)16)11(20)17-8-5-7(13)3-4-9(8)21-2/h3-5,10,19H,6H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyFVEZCXLGXFINAT-SNVBAGLBSA-N
MW342.77 g/mol
LogP3.45
Rot. Bonds4

About 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 97333824) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID97333824
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCSc1ccc(Cl)cc1NC(=O)N(C)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2S/c1-18(6-10(19)12(14,15)16)11(20)17-8-5-7(13)3-4-9(8)21-2/h3-5,10,19H,6H2,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyFVEZCXLGXFINAT-SNVBAGLBSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea with MolForge

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Related Compounds

3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598763
4-chloro-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62335862
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598770
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558
1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 110017224
3-(2,5-dichlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54979402
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97333879

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The IUPAC name of 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 97333824) is 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.
What is the SMILES notation for 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The canonical SMILES for 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is CSc1ccc(Cl)cc1NC(=O)N(C)C[C@@H](O)C(F)(F)F.
What is the InChIKey of 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The InChIKey is FVEZCXLGXFINAT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c1-18(6-10(19)12(14,15)16)11(20)17-8-5-7(13)3-4-9(8)21-2/h3-5,10,19H,6H2,1-2H3,(H,17,20)/t10-/m1/s1.
What are the key properties of 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 342.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 97333824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).