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

C6H9F3N2OS — CID 61121055

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide
SMILESCC(NC(=O)CC(F)(F)F)C(N)=S
InChIInChI=1S/C6H9F3N2OS/c1-3(5(10)13)11-4(12)2-6(7,8)9/h3H,2H2,1H3,(H2,10,13)(H,11,12)
InChIKeyQCUSFOJEVPQMNL-UHFFFAOYSA-N
MW214.21 g/mol
LogP0.73
Rot. Bonds3

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

N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide (PubChem CID 61121055) has the molecular formula C6H9F3N2OS and a molecular weight of 214.21 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide
PubChem CID61121055
Molecular FormulaC6H9F3N2OS
Molecular Weight214.21 g/mol
Exact Mass214.04
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide
SMILESCC(NC(=O)CC(F)(F)F)C(N)=S
InChIInChI=1S/C6H9F3N2OS/c1-3(5(10)13)11-4(12)2-6(7,8)9/h3H,2H2,1H3,(H2,10,13)(H,11,12)
InChIKeyQCUSFOJEVPQMNL-UHFFFAOYSA-N
XLogP0.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-(3-oxopentan-2-yl)propanamide
CID 64997000
N-(1-amino-1-sulfanylidenepropan-2-yl)-2,2-dimethylpropanamide
CID 61119877
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(4-fluorophenyl)acetamide
CID 61120670
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
methyl 2-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-dimethylbutanamide
CID 62093697
N-(1-cyanopropyl)-3,3,3-trifluoropropanamide
CID 61118868
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-thiophen-2-ylacetamide
CID 61120272
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628724
4,4,4-trifluoro-N-(4-hydroxybutan-2-yl)butanamide
CID 115283442

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide (CID 61121055) is N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide is CC(NC(=O)CC(F)(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide?
The InChIKey is QCUSFOJEVPQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2OS/c1-3(5(10)13)11-4(12)2-6(7,8)9/h3H,2H2,1H3,(H2,10,13)(H,11,12).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide has a molecular weight of 214.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61121055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).