N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide

C11H18F3N3OS — CID 90908049

IUPACN-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide
SMILESCSCC(NC(C)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIInChI=1S/C11H18F3N3OS/c1-7(11(12,13)14)16-8(5-19-4)9(18)17-10(2,3)6-15/h7-8,16H,5H2,1-4H3,(H,17,18)
InChIKeyOETDTOZMVTWBLC-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.68
Rot. Bonds6

About N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide

N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide (PubChem CID 90908049) has the molecular formula C11H18F3N3OS and a molecular weight of 297.35 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide
PubChem CID90908049
Molecular FormulaC11H18F3N3OS
Molecular Weight297.35 g/mol
Exact Mass297.11
IUPAC NameN-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide
SMILESCSCC(NC(C)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIInChI=1S/C11H18F3N3OS/c1-7(11(12,13)14)16-8(5-19-4)9(18)17-10(2,3)6-15/h7-8,16H,5H2,1-4H3,(H,17,18)
InChIKeyOETDTOZMVTWBLC-UHFFFAOYSA-N
XLogP1.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide (CID 90908049) is N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide is CSCC(NC(C)C(F)(F)F)C(=O)NC(C)(C)C#N.
What is the InChIKey of N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide?
The InChIKey is OETDTOZMVTWBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3OS/c1-7(11(12,13)14)16-8(5-19-4)9(18)17-10(2,3)6-15/h7-8,16H,5H2,1-4H3,(H,17,18).
What are the key properties of N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide?
N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide has a molecular weight of 297.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-3-methylsulfanyl-2-(1,1,1-trifluoropropan-2-ylamino)propanamide is sourced from PubChem (CID 90908049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).