N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C16H22F3N3OS — CID 19291482

IUPACN-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3OS/c1-23-10-5-20-15(24)22-8-6-21(7-9-22)12-13-3-2-4-14(11-13)16(17,18)19/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyUTGXOOSDWRWGFB-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.34
Rot. Bonds5

About N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 19291482) has the molecular formula C16H22F3N3OS and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID19291482
Molecular FormulaC16H22F3N3OS
Molecular Weight361.43 g/mol
Exact Mass361.14
IUPAC NameN-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3OS/c1-23-10-5-20-15(24)22-8-6-21(7-9-22)12-13-3-2-4-14(11-13)16(17,18)19/h2-4,11H,5-10,12H2,1H3,(H,20,24)
InChIKeyUTGXOOSDWRWGFB-UHFFFAOYSA-N
XLogP2.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.34
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-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-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-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 2170847
N-(Diphenylmethyl)-N-methyl-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 3396611
5-Benzyl-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1865887
1-[2-(Morpholin-4-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 800645
N,N-dibenzyl-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4623334
4-(diphenylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2956553
N-(1-phenylethyl)-4-morpholinecarbothioamide
CID 3516950
1-Cyclohexyl-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 4018268
N-(4-methylbenzyl)-4-morpholinecarbothioamide
CID 971550
4-benzyl-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1866964
1-Benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 5016720
1-Benzyl-3-[2-(morpholin-4-yl)ethyl]-1-propan-2-ylthiourea
CID 714755

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 19291482) is N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is COCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is UTGXOOSDWRWGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3OS/c1-23-10-5-20-15(24)22-8-6-21(7-9-22)12-13-3-2-4-14(11-13)16(17,18)19/h2-4,11H,5-10,12H2,1H3,(H,20,24).
What are the key properties of N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 361.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).