N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide

C18H26F3N3OS — CID 15053385

IUPACN-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CC(Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3N3OS/c1-3-23(4-2)10-6-9-22-17(26)24-12-16(13-24)25-15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyXYTDLEDSAYYSHI-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.37
Rot. Bonds8

About N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide

N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide (PubChem CID 15053385) has the molecular formula C18H26F3N3OS and a molecular weight of 389.49 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide
PubChem CID15053385
Molecular FormulaC18H26F3N3OS
Molecular Weight389.49 g/mol
Exact Mass389.17
IUPAC NameN-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CC(Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3N3OS/c1-3-23(4-2)10-6-9-22-17(26)24-12-16(13-24)25-15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyXYTDLEDSAYYSHI-UHFFFAOYSA-N
XLogP3.37
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053421
2-amino-1-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethanone
CID 67479763
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 2993847
[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46087633
N-ethyl-2-[ethyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetamide
CID 60592990
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
N-[2-(diethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78773980
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 66591713

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide (CID 15053385) is N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide is CCN(CC)CCCNC(=S)N1CC(Oc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide?
The InChIKey is XYTDLEDSAYYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3OS/c1-3-23(4-2)10-6-9-22-17(26)24-12-16(13-24)25-15-8-5-7-14(11-15)18(19,20)21/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide?
N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide has a molecular weight of 389.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carbothioamide is sourced from PubChem (CID 15053385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).