4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide

C7H13F3N2S — CID 60891186

IUPAC4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCN(CCCC(N)=S)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-12(5-7(8,9)10)4-2-3-6(11)13/h2-5H2,1H3,(H2,11,13)
InChIKeySYXSGCHVHSQHDY-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds5

About 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide

4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (PubChem CID 60891186) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
PubChem CID60891186
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCN(CCCC(N)=S)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-12(5-7(8,9)10)4-2-3-6(11)13/h2-5H2,1H3,(H2,11,13)
InChIKeySYXSGCHVHSQHDY-UHFFFAOYSA-N
XLogP1.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.55
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 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (CID 60891186) is 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is CN(CCCC(N)=S)CC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The InChIKey is SYXSGCHVHSQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S/c1-12(5-7(8,9)10)4-2-3-6(11)13/h2-5H2,1H3,(H2,11,13).
What are the key properties of 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide has a molecular weight of 214.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is sourced from PubChem (CID 60891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).