N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C10H17F3N2O2S — CID 103208340

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(C)(NC(=O)CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H17F3N2O2S/c1-3-9(2,8(14)18)15-7(16)4-5-17-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyQIRBTAZYYWERPW-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.53
Rot. Bonds7

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208340) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208340
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(C)(NC(=O)CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C10H17F3N2O2S/c1-3-9(2,8(14)18)15-7(16)4-5-17-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyQIRBTAZYYWERPW-UHFFFAOYSA-N
XLogP1.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806894
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43500828
N-(1,3-dibromo-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212608
N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208314
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806941
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxy-3-methylbutanamide
CID 103020321
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-cyclopentylpropanamide
CID 61121156
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
CID 61121154
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
CID 65249067
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
CID 61120224
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208340) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CCC(C)(NC(=O)CCOCC(F)(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is QIRBTAZYYWERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c1-3-9(2,8(14)18)15-7(16)4-5-17-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 286.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).