N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide

C11H18F3N3OS — CID 103368820

IUPACN-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3OS/c1-7(18)16-8-2-4-17(5-3-8)6-9(10(15)19)11(12,13)14/h8-9H,2-6H2,1H3,(H2,15,19)(H,16,18)
InChIKeyFLHQEGROGRTOCY-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.05
Rot. Bonds4

About N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide

N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide (PubChem CID 103368820) has the molecular formula C11H18F3N3OS and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
PubChem CID103368820
Molecular FormulaC11H18F3N3OS
Molecular Weight297.35 g/mol
Exact Mass297.11
IUPAC NameN-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3OS/c1-7(18)16-8-2-4-17(5-3-8)6-9(10(15)19)11(12,13)14/h8-9H,2-6H2,1H3,(H2,15,19)(H,16,18)
InChIKeyFLHQEGROGRTOCY-UHFFFAOYSA-N
XLogP1.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, 2,2,2-trifluoro-N-(1-methylpiperidin-4-yl)-
CID 6421687
N-(1-ethylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 62732802
2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanamide
CID 153399082
3,3,3-trifluoro-N-(1-propylpiperidin-4-yl)propanamide
CID 51079646
Trifluoroacetamide, N-[3-(1-piperidyl)-3-thioxopropane-2-yl]-
CID 581835
2,2,2-trifluoro-N-(1-propylpiperidin-4-yl)acetamide
CID 60707591
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide
CID 171561105
N-ethyl-2,2,2-trifluoro-N-piperidin-4-ylacetamide
CID 19421916
2,2,2-trifluoro-N-methyl-N-piperidin-4-ylacetamide
CID 20569887
N-(1-butylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 21136021
2,2,2-trifluoro-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 23156427
2-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]propanamide
CID 62728779

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide (CID 103368820) is N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide is CC(=O)NC1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide?
The InChIKey is FLHQEGROGRTOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3OS/c1-7(18)16-8-2-4-17(5-3-8)6-9(10(15)19)11(12,13)14/h8-9H,2-6H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide?
N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide has a molecular weight of 297.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 103368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).