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

C14H18F3N3S — CID 103368482

IUPAC3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCN(c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H18F3N3S/c15-14(16,17)12(13(18)21)10-19-6-8-20(9-7-19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,21)
InChIKeySHURJAOMZUEUNK-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.27
Rot. Bonds4

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

3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide (PubChem CID 103368482) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
PubChem CID103368482
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCN(c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H18F3N3S/c15-14(16,17)12(13(18)21)10-19-6-8-20(9-7-19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,21)
InChIKeySHURJAOMZUEUNK-UHFFFAOYSA-N
XLogP2.27
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.27
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

3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
1-phenyl-4-(3,3,3-trifluoropropyl)piperazine
CID 141293309
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
(1R)-2-(4-phenylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 52532585
(2S)-3-methyl-1-(4-phenylpiperazin-1-yl)butan-2-amine
CID 22689467
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368818
1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103370541

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide (CID 103368482) is 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide is NC(=S)C(CN1CCN(c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide?
The InChIKey is SHURJAOMZUEUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c15-14(16,17)12(13(18)21)10-19-6-8-20(9-7-19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,21).
What are the key properties of 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide has a molecular weight of 317.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).