N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide

C8H16F3N3OS — CID 123657533

IUPACN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide
SMILESCN(CCCNC(=O)CNS)CC(F)(F)F
InChIInChI=1S/C8H16F3N3OS/c1-14(6-8(9,10)11)4-2-3-12-7(15)5-13-16/h13,16H,2-6H2,1H3,(H,12,15)
InChIKeyWOKVEVCHSVHUJY-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.42
Rot. Bonds7

About N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide

N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide (PubChem CID 123657533) has the molecular formula C8H16F3N3OS and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide.

Molecular Properties

Compound NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide
PubChem CID123657533
Molecular FormulaC8H16F3N3OS
Molecular Weight259.30 g/mol
Exact Mass259.10
IUPAC NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide
SMILESCN(CCCNC(=O)CNS)CC(F)(F)F
InChIInChI=1S/C8H16F3N3OS/c1-14(6-8(9,10)11)4-2-3-12-7(15)5-13-16/h13,16H,2-6H2,1H3,(H,12,15)
InChIKeyWOKVEVCHSVHUJY-UHFFFAOYSA-N
XLogP0.42
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide?
The IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide (CID 123657533) is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide.
What is the SMILES notation for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide?
The canonical SMILES for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide is CN(CCCNC(=O)CNS)CC(F)(F)F.
What is the InChIKey of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide?
The InChIKey is WOKVEVCHSVHUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3OS/c1-14(6-8(9,10)11)4-2-3-12-7(15)5-13-16/h13,16H,2-6H2,1H3,(H,12,15).
What are the key properties of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide?
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide has a molecular weight of 259.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-(sulfanylamino)acetamide is sourced from PubChem (CID 123657533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).