3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide

C5H7F3N2OS — CID 28942526

IUPAC3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide
SMILESNC(=S)CC(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2OS/c6-5(7,8)2-10-4(11)1-3(9)12/h1-2H2,(H2,9,12)(H,10,11)
InChIKeyVJOKCKDHHXCYPT-UHFFFAOYSA-N
MW200.18 g/mol
LogP0.34
Rot. Bonds3

About 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide

3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 28942526) has the molecular formula C5H7F3N2OS and a molecular weight of 200.18 g/mol. Its IUPAC name is 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID28942526
Molecular FormulaC5H7F3N2OS
Molecular Weight200.18 g/mol
Exact Mass200.02
IUPAC Name3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide
SMILESNC(=S)CC(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2OS/c6-5(7,8)2-10-4(11)1-3(9)12/h1-2H2,(H2,9,12)(H,10,11)
InChIKeyVJOKCKDHHXCYPT-UHFFFAOYSA-N
XLogP0.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 50.34
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 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide (CID 28942526) is 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide is NC(=S)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is VJOKCKDHHXCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2OS/c6-5(7,8)2-10-4(11)1-3(9)12/h1-2H2,(H2,9,12)(H,10,11).
What are the key properties of 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide?
3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 200.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 28942526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).