1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C14H20ClFN2O2S — CID 111631468

IUPAC1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(C)c1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-9(12-10(15)5-4-6-11(12)16)18-13(19)17-7-14(2,20)8-21-3/h4-6,9,20H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeySBORHABRPFEVAT-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.95
Rot. Bonds6

About 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111631468) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111631468
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(C)c1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-9(12-10(15)5-4-6-11(12)16)18-13(19)17-7-14(2,20)8-21-3/h4-6,9,20H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeySBORHABRPFEVAT-UHFFFAOYSA-N
XLogP2.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111631468) is 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NC(C)c1c(F)cccc1Cl.
What is the InChIKey of 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is SBORHABRPFEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-9(12-10(15)5-4-6-11(12)16)18-13(19)17-7-14(2,20)8-21-3/h4-6,9,20H,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 334.84 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111631468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).