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

C14H20ClFN2O2S — CID 97227028

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea
SMILESCSC[C@](C)(O)CNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyNBNKRTAJEHZCTL-CQSZACIVSA-N
MW334.84 g/mol
LogP2.43
Rot. Bonds7

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

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea (PubChem CID 97227028) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea
PubChem CID97227028
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea
SMILESCSC[C@](C)(O)CNC(=O)NCCc1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyNBNKRTAJEHZCTL-CQSZACIVSA-N
XLogP2.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea (CID 97227028) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea is CSC[C@](C)(O)CNC(=O)NCCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea?
The InChIKey is NBNKRTAJEHZCTL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-14(20,9-21-2)8-18-13(19)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,20H,6-9H2,1-2H3,(H2,17,18,19)/t14-/m1/s1.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea has a molecular weight of 334.84 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea is sourced from PubChem (CID 97227028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).