3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide

C9H17F3N2S — CID 115513951

IUPAC3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7(6-8(13)15)14(2)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15)
InChIKeyYEJHGKZXLIADKA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide

3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide (PubChem CID 115513951) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide
PubChem CID115513951
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7(6-8(13)15)14(2)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15)
InChIKeyYEJHGKZXLIADKA-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide (CID 115513951) is 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide is CC(CC(N)=S)N(C)CCCC(F)(F)F.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide?
The InChIKey is YEJHGKZXLIADKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7(6-8(13)15)14(2)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,15).
What are the key properties of 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide?
3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,4,4-trifluorobutyl)amino]butanethioamide is sourced from PubChem (CID 115513951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).