1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea

C15H20ClFN2O2S — CID 97248868

IUPAC1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@H](NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O2S/c1-22-11-4-3-10(7-11)19-15(21)18-8-14(20)9-2-5-12(16)13(17)6-9/h2,5-6,10-11,14,20H,3-4,7-8H2,1H3,(H2,18,19,21)/t10-,11+,14-/m0/s1
InChIKeyYFNTXPKQNFWYOO-WDMOLILDSA-N
MW346.86 g/mol
LogP3.10
Rot. Bonds5

About 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea (PubChem CID 97248868) has the molecular formula C15H20ClFN2O2S and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
PubChem CID97248868
Molecular FormulaC15H20ClFN2O2S
Molecular Weight346.86 g/mol
Exact Mass346.09
IUPAC Name1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@H](NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN2O2S/c1-22-11-4-3-10(7-11)19-15(21)18-8-14(20)9-2-5-12(16)13(17)6-9/h2,5-6,10-11,14,20H,3-4,7-8H2,1H3,(H2,18,19,21)/t10-,11+,14-/m0/s1
InChIKeyYFNTXPKQNFWYOO-WDMOLILDSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea (CID 97248868) is 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea is CS[C@@H]1CC[C@H](NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
The InChIKey is YFNTXPKQNFWYOO-WDMOLILDSA-N. The full InChI is InChI=1S/C15H20ClFN2O2S/c1-22-11-4-3-10(7-11)19-15(21)18-8-14(20)9-2-5-12(16)13(17)6-9/h2,5-6,10-11,14,20H,3-4,7-8H2,1H3,(H2,18,19,21)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea?
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea has a molecular weight of 346.86 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 97248868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).