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

C9H15F3N2OS — CID 103368541

IUPAC3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide
SMILESCC1COCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-6-5-15-3-2-14(6)4-7(8(13)16)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,16)
InChIKeyARAAEIBLBUXBFP-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.17
Rot. Bonds3

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

3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide (PubChem CID 103368541) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide
PubChem CID103368541
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide
SMILESCC1COCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-6-5-15-3-2-14(6)4-7(8(13)16)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,16)
InChIKeyARAAEIBLBUXBFP-UHFFFAOYSA-N
XLogP1.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.17
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-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide
CID 54987770
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 54997910
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 61490397
2-Methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 61577427
3-[2-Methylpropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 61664536
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide
CID 63223734
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341478
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]butanethioamide
CID 63342095
3-[Ethyl-[2-(trifluoromethoxy)ethyl]amino]-2-methylpropanethioamide
CID 65804975
2-Methyl-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]propanethioamide
CID 65804977
3-[Propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanethioamide
CID 65804978
3-[2-Methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanethioamide
CID 65805197

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide (CID 103368541) is 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide is CC1COCCN1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide?
The InChIKey is ARAAEIBLBUXBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-6-5-15-3-2-14(6)4-7(8(13)16)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide has a molecular weight of 256.29 g/mol, XLogP of 1.17, 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-[(3-methylmorpholin-4-yl)methyl]propanethioamide is sourced from PubChem (CID 103368541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).