3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide

C10H19F3N2S — CID 64555228

IUPAC3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)CCC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-8(2)7-15(5-3-9(14)16)6-4-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16)
InChIKeyBIIXDQYNFFXPLE-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.57
Rot. Bonds7

About 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide

3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide (PubChem CID 64555228) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide
PubChem CID64555228
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)CCC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-8(2)7-15(5-3-9(14)16)6-4-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16)
InChIKeyBIIXDQYNFFXPLE-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide (CID 64555228) is 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)CCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide?
The InChIKey is BIIXDQYNFFXPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-8(2)7-15(5-3-9(14)16)6-4-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16).
What are the key properties of 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide?
3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide has a molecular weight of 256.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(3,3,3-trifluoropropyl)amino]propanethioamide is sourced from PubChem (CID 64555228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).