2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide

C12H22F3N3S — CID 65248633

IUPAC2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide
SMILESCC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H22F3N3S/c1-11(2,10(16)19)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h3-9H2,1-2H3,(H2,16,19)
InChIKeyMUHGPHNZKDRTRR-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.87
Rot. Bonds5

About 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide

2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide (PubChem CID 65248633) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide
PubChem CID65248633
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide
SMILESCC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H22F3N3S/c1-11(2,10(16)19)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h3-9H2,1-2H3,(H2,16,19)
InChIKeyMUHGPHNZKDRTRR-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide (CID 65248633) is 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide is CC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide?
The InChIKey is MUHGPHNZKDRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c1-11(2,10(16)19)3-4-17-5-7-18(8-6-17)9-12(13,14)15/h3-9H2,1-2H3,(H2,16,19).
What are the key properties of 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide?
2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide has a molecular weight of 297.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 65248633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).