2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide

C12H19F3N2OS — CID 114292382

IUPAC2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
SMILESCCC(C)(C(=O)N1CCC(C(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H19F3N2OS/c1-3-11(2,9(16)19)10(18)17-6-4-8(5-7-17)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,19)
InChIKeyQJZJEBDBHBGYST-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.49
Rot. Bonds3

About 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide

2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide (PubChem CID 114292382) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
PubChem CID114292382
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
SMILESCCC(C)(C(=O)N1CCC(C(F)(F)F)CC1)C(N)=S
InChIInChI=1S/C12H19F3N2OS/c1-3-11(2,9(16)19)10(18)17-6-4-8(5-7-17)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,19)
InChIKeyQJZJEBDBHBGYST-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-2-ethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 55175144
2-carbamothioyl-N,2-diethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61835707
2-carbamothioyl-N-cyclopropyl-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61837042
2-carbamothioyl-2-ethyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61837424
2-carbamothioyl-2-ethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 61837804
2-carbamothioyl-2-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61841792
2-carbamothioyl-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61843478
2-carbamothioyl-N-propyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61857294
2-carbamothioyl-N-ethyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61858695
2-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61858896
2-carbamothioyl-N,2-dipropyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61860295
2-carbamothioyl-N-methyl-2-propyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61873944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide (CID 114292382) is 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide is CCC(C)(C(=O)N1CCC(C(F)(F)F)CC1)C(N)=S.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide?
The InChIKey is QJZJEBDBHBGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-3-11(2,9(16)19)10(18)17-6-4-8(5-7-17)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,19).
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide?
2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide has a molecular weight of 296.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide is sourced from PubChem (CID 114292382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).