N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide

C12H16F3N3OS — CID 22464466

IUPACN-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(CSc1cccnc1CN)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-11(2,18-10(19)12(13,14)15)7-20-9-4-3-5-17-8(9)6-16/h3-5H,6-7,16H2,1-2H3,(H,18,19)
InChIKeyGHWROYPRSIHDAN-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.09
Rot. Bonds5

About N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 22464466) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID22464466
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC NameN-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(CSc1cccnc1CN)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-11(2,18-10(19)12(13,14)15)7-20-9-4-3-5-17-8(9)6-16/h3-5H,6-7,16H2,1-2H3,(H,18,19)
InChIKeyGHWROYPRSIHDAN-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 22464466) is N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(CSc1cccnc1CN)NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GHWROYPRSIHDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-11(2,18-10(19)12(13,14)15)7-20-9-4-3-5-17-8(9)6-16/h3-5H,6-7,16H2,1-2H3,(H,18,19).
What are the key properties of N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 307.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(aminomethyl)-3-pyridinyl]sulfanyl]-2-methylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).