1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

C20H24F3N3O2S — CID 15249928

IUPAC1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C20H24F3N3O2S/c1-26(15-16-5-3-2-4-6-16)12-14-27-13-11-24-19(29)25-17-7-9-18(10-8-17)28-20(21,22)23/h2-10H,11-15H2,1H3,(H2,24,25,29)
InChIKeyRTBUCTZBKMKWAW-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.02
Rot. Bonds10

About 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 15249928) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID15249928
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C20H24F3N3O2S/c1-26(15-16-5-3-2-4-6-16)12-14-27-13-11-24-19(29)25-17-7-9-18(10-8-17)28-20(21,22)23/h2-10H,11-15H2,1H3,(H2,24,25,29)
InChIKeyRTBUCTZBKMKWAW-UHFFFAOYSA-N
XLogP4.02
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 15249928) is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1.
What is the InChIKey of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is RTBUCTZBKMKWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-26(15-16-5-3-2-4-6-16)12-14-27-13-11-24-19(29)25-17-7-9-18(10-8-17)28-20(21,22)23/h2-10H,11-15H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 427.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 15249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).