1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C12H16ClFN2O2S — CID 111437548

IUPAC1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-12(18,7-19-2)6-15-11(17)16-9-5-3-4-8(13)10(9)14/h3-5,18H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyJEQOBJHJPXAFHS-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.71
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111437548) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111437548
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-12(18,7-19-2)6-15-11(17)16-9-5-3-4-8(13)10(9)14/h3-5,18H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyJEQOBJHJPXAFHS-UHFFFAOYSA-N
XLogP2.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335599
1-(3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584044
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
CID 95984215
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984547
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95981164
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
CID 90523212
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111437548) is 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is JEQOBJHJPXAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-12(18,7-19-2)6-15-11(17)16-9-5-3-4-8(13)10(9)14/h3-5,18H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 306.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111437548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).