N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C17H22F3N3OS — CID 1075981

IUPACN-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC[C@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25)/t15-/m1/s1
InChIKeyGCEIBLLNWJRDPK-OAHLLOKOSA-N
MW373.44 g/mol
LogP2.88
Rot. Bonds3

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

N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1075981) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1075981
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC[C@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25)/t15-/m1/s1
InChIKeyGCEIBLLNWJRDPK-OAHLLOKOSA-N
XLogP2.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]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-allyl-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2168966
1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
N-cyclopentyl-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2205134
1-(4-Butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2941776
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3192047
N-(2-fluorobenzyl)-N'-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)thiourea
CID 3356623
N-(3,5-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112838
N-(3-methylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112844
N-(2,5-Dimethylphenyl)-4-{methyl[(oxolan-2-YL)methyl]amino}piperidine-1-carbothioamide
CID 4112846
N-(3,4-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112940
1-(3,5-Dimethylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 799997
N-(3-fluoro-4-methylphenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 719206

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1075981) is N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)NC[C@H]3CCCO3)CC2)c1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is GCEIBLLNWJRDPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c18-17(19,20)13-3-1-4-14(11-13)22-6-8-23(9-7-22)16(25)21-12-15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,25)/t15-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 373.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).