2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide

C11H21F3N2S — CID 65248857

IUPAC2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCCCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-4-6-16(8-11(12,13)14)7-5-10(2,3)9(15)17/h4-8H2,1-3H3,(H2,15,17)
InChIKeyIZHHPYLPBXOQAL-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.96
Rot. Bonds7

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

2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide (PubChem CID 65248857) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide
PubChem CID65248857
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCCCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-4-6-16(8-11(12,13)14)7-5-10(2,3)9(15)17/h4-8H2,1-3H3,(H2,15,17)
InChIKeyIZHHPYLPBXOQAL-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.96
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 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide (CID 65248857) is 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide is CCCN(CCC(C)(C)C(N)=S)CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The InChIKey is IZHHPYLPBXOQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-4-6-16(8-11(12,13)14)7-5-10(2,3)9(15)17/h4-8H2,1-3H3,(H2,15,17).
What are the key properties of 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide?
2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide has a molecular weight of 270.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[propyl(2,2,2-trifluoroethyl)amino]butanethioamide is sourced from PubChem (CID 65248857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).