3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide

C13H17F3N4S — CID 103368489

IUPAC3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCN(c2ccccn2)CC1)C(F)(F)F
InChIInChI=1S/C13H17F3N4S/c14-13(15,16)10(12(17)21)9-19-5-7-20(8-6-19)11-3-1-2-4-18-11/h1-4,10H,5-9H2,(H2,17,21)
InChIKeyXJJOBMNPVNKQKT-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.67
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide (PubChem CID 103368489) has the molecular formula C13H17F3N4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
PubChem CID103368489
Molecular FormulaC13H17F3N4S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC Name3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCN(c2ccccn2)CC1)C(F)(F)F
InChIInChI=1S/C13H17F3N4S/c14-13(15,16)10(12(17)21)9-19-5-7-20(8-6-19)11-3-1-2-4-18-11/h1-4,10H,5-9H2,(H2,17,21)
InChIKeyXJJOBMNPVNKQKT-UHFFFAOYSA-N
XLogP1.67
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689446
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 115872740
2-acetamido-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 71157049
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
3-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 80544367
1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-amine
CID 43650423
4,4-dimethyl-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pentan-1-amine
CID 107473060
(1R)-1-(4-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 95104663
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide (CID 103368489) is 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide is NC(=S)C(CN1CCN(c2ccccn2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide?
The InChIKey is XJJOBMNPVNKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S/c14-13(15,16)10(12(17)21)9-19-5-7-20(8-6-19)11-3-1-2-4-18-11/h1-4,10H,5-9H2,(H2,17,21).
What are the key properties of 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide has a molecular weight of 318.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).