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

C9H16F3N3S — CID 103368474

IUPAC3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide
SMILESCN1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c1-14-2-4-15(5-3-14)6-7(8(13)16)9(10,11)12/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyGLILFGDZUNCNCP-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.70
Rot. Bonds3

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

3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide (PubChem CID 103368474) has the molecular formula C9H16F3N3S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide
PubChem CID103368474
Molecular FormulaC9H16F3N3S
Molecular Weight255.31 g/mol
Exact Mass255.10
IUPAC Name3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide
SMILESCN1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3S/c1-14-2-4-15(5-3-14)6-7(8(13)16)9(10,11)12/h7H,2-6H2,1H3,(H2,13,16)
InChIKeyGLILFGDZUNCNCP-UHFFFAOYSA-N
XLogP0.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.70
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

2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-amine
CID 43252914
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 55142318
3-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 60921363
3-[2,2-Difluoroethyl(ethyl)amino]-2-methylpropanethioamide
CID 61574839
3-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanethioamide
CID 61574867
2-Methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanethioamide
CID 61604276
3-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]propanethioamide
CID 61664595
3-[2,2-Difluoroethyl(2-methylpropyl)amino]propanethioamide
CID 61664842
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 62966475
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62966648
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanethioamide
CID 62966649
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62968926

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide (CID 103368474) is 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide is CN1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide?
The InChIKey is GLILFGDZUNCNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3S/c1-14-2-4-15(5-3-14)6-7(8(13)16)9(10,11)12/h7H,2-6H2,1H3,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide has a molecular weight of 255.31 g/mol, XLogP of 0.70, 3 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-methylpiperazin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).