3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide

C10H19F3N2S — CID 103368524

IUPAC3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide
SMILESCCCN(CC(C(N)=S)C(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2S/c1-4-5-15(7(2)3)6-8(9(14)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H2,14,16)
InChIKeyDYKHYCYPZRXUTI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.57
Rot. Bonds6

About 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide (PubChem CID 103368524) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide
PubChem CID103368524
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide
SMILESCCCN(CC(C(N)=S)C(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2S/c1-4-5-15(7(2)3)6-8(9(14)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H2,14,16)
InChIKeyDYKHYCYPZRXUTI-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.57
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 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide (CID 103368524) is 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide is CCCN(CC(C(N)=S)C(F)(F)F)C(C)C.
What is the InChIKey of 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide?
The InChIKey is DYKHYCYPZRXUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-4-5-15(7(2)3)6-8(9(14)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide has a molecular weight of 256.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[propan-2-yl(propyl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).