N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide

C8H13F3N2OS — CID 61119512

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide
SMILESCCCC(NC(=O)CC(F)(F)F)C(N)=S
InChIInChI=1S/C8H13F3N2OS/c1-2-3-5(7(12)15)13-6(14)4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyRSPXVTFPNTUHCA-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.51
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide (PubChem CID 61119512) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide
PubChem CID61119512
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide
SMILESCCCC(NC(=O)CC(F)(F)F)C(N)=S
InChIInChI=1S/C8H13F3N2OS/c1-2-3-5(7(12)15)13-6(14)4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyRSPXVTFPNTUHCA-UHFFFAOYSA-N
XLogP1.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide (CID 61119512) is N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide is CCCC(NC(=O)CC(F)(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide?
The InChIKey is RSPXVTFPNTUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-2-3-5(7(12)15)13-6(14)4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide has a molecular weight of 242.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61119512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).