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

C7H13F3N2S — CID 60915230

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-5(3-6(11)13)12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyBQFLQEOQRHJJTD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds4

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

3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (PubChem CID 60915230) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
PubChem CID60915230
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CC(F)(F)F
InChIInChI=1S/C7H13F3N2S/c1-5(3-6(11)13)12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyBQFLQEOQRHJJTD-UHFFFAOYSA-N
XLogP1.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (CID 60915230) is 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is CC(CC(N)=S)N(C)CC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The InChIKey is BQFLQEOQRHJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S/c1-5(3-6(11)13)12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide has a molecular weight of 214.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is sourced from PubChem (CID 60915230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).