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

C15H20F3N3OS — CID 3192047

IUPACN-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3OS/c1-22-10-5-19-14(23)21-8-6-20(7-9-21)13-4-2-3-12(11-13)15(16,17)18/h2-4,11H,5-10H2,1H3,(H,19,23)
InChIKeyIWQWTWCBGIKVNO-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.35
Rot. Bonds4

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

N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 3192047) has the molecular formula C15H20F3N3OS and a molecular weight of 347.41 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID3192047
Molecular FormulaC15H20F3N3OS
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC NameN-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3OS/c1-22-10-5-19-14(23)21-8-6-20(7-9-21)13-4-2-3-12(11-13)15(16,17)18/h2-4,11H,5-10H2,1H3,(H,19,23)
InChIKeyIWQWTWCBGIKVNO-UHFFFAOYSA-N
XLogP2.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 3192047) is N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is IWQWTWCBGIKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3OS/c1-22-10-5-19-14(23)21-8-6-20(7-9-21)13-4-2-3-12(11-13)15(16,17)18/h2-4,11H,5-10H2,1H3,(H,19,23).
What are the key properties of N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 347.41 g/mol, XLogP of 2.35, 4 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]piperazine-1-carbothioamide is sourced from PubChem (CID 3192047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).