3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide

C9H17F3N2OS — CID 63223734

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(5-8(13)16)14(2)3-4-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyXWWGGJKXSCJCBN-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.56
Rot. Bonds7

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide (PubChem CID 63223734) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide
PubChem CID63223734
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(5-8(13)16)14(2)3-4-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyXWWGGJKXSCJCBN-UHFFFAOYSA-N
XLogP1.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
CID 54992795
3-[Cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 54997047
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 54997910
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
CID 54998055
3-N-butan-2-yl-4,4,4-trifluoro-3-N-(2-methoxyethyl)butane-1,3-diamine
CID 55001233
4,4,4-trifluoro-3-N-(2-methoxyethyl)-3-N-methylbutane-1,3-diamine
CID 61427183
3-N-ethyl-4,4,4-trifluoro-3-N-(2-methoxyethyl)butane-1,3-diamine
CID 61444704
4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine
CID 61453401
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
CID 61490397
3-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
CID 61490930
N'-propan-2-yl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
CID 61492278

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide (CID 63223734) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide is CC(CC(N)=S)N(C)CCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide?
The InChIKey is XWWGGJKXSCJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-7(5-8(13)16)14(2)3-4-15-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,16).
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide has a molecular weight of 258.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanethioamide is sourced from PubChem (CID 63223734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).