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

C18H24F3N3OS — CID 19291442

IUPACN-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C18H24F3N3OS/c19-18(20,21)15-4-1-3-14(11-15)13-23-6-8-24(9-7-23)17(26)22-12-16-5-2-10-25-16/h1,3-4,11,16H,2,5-10,12-13H2,(H,22,26)
InChIKeyIJVQQIBHCTZIOT-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.88
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 19291442) has the molecular formula C18H24F3N3OS and a molecular weight of 387.47 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID19291442
Molecular FormulaC18H24F3N3OS
Molecular Weight387.47 g/mol
Exact Mass387.16
IUPAC NameN-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C18H24F3N3OS/c19-18(20,21)15-4-1-3-14(11-15)13-23-6-8-24(9-7-23)17(26)22-12-16-5-2-10-25-16/h1,3-4,11,16H,2,5-10,12-13H2,(H,22,26)
InChIKeyIJVQQIBHCTZIOT-UHFFFAOYSA-N
XLogP2.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
4-(2-chlorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide
CID 2957386
N-(tetrahydrofuran-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 2957402
1-[(4-Fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 5141275
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
4-(3-fluorobenzyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3192014
2-({Benzyl[(2-fluorophenyl)methyl]carbamothioyl}amino)-N-[(oxolan-2-YL)methyl]acetamide
CID 46371717
1-(oxolan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 5148302
N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
CID 57285692
N-[[(2R)-oxolan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1075981

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 19291442) is N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is IJVQQIBHCTZIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3OS/c19-18(20,21)15-4-1-3-14(11-15)13-23-6-8-24(9-7-23)17(26)22-12-16-5-2-10-25-16/h1,3-4,11,16H,2,5-10,12-13H2,(H,22,26).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 387.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).