1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea

C15H19F3N2O2S — CID 109390136

IUPAC1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)CCCS1
InChIInChI=1S/C15H19F3N2O2S/c1-15(3-2-4-23-15)8-19-14(22)20-12(7-21)9-5-10(16)13(18)11(17)6-9/h5-6,12,21H,2-4,7-8H2,1H3,(H2,19,20,22)
InChIKeySCBYXASOALDTGP-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea

1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 109390136) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID109390136
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)CCCS1
InChIInChI=1S/C15H19F3N2O2S/c1-15(3-2-4-23-15)8-19-14(22)20-12(7-21)9-5-10(16)13(18)11(17)6-9/h5-6,12,21H,2-4,7-8H2,1H3,(H2,19,20,22)
InChIKeySCBYXASOALDTGP-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea (CID 109390136) is 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea is CC1(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)CCCS1.
What is the InChIKey of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is SCBYXASOALDTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-15(3-2-4-23-15)8-19-14(22)20-12(7-21)9-5-10(16)13(18)11(17)6-9/h5-6,12,21H,2-4,7-8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 348.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 109390136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).