3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide

C7H12F2N2OS — CID 115407186

IUPAC3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C7H12F2N2OS/c1-7(2,5(10)13)6(12)11-3-4(8)9/h4H,3H2,1-2H3,(H2,10,13)(H,11,12)
InChIKeyFHGSMTPHZMLNHM-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.68
Rot. Bonds4

About 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 115407186) has the molecular formula C7H12F2N2OS and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID115407186
Molecular FormulaC7H12F2N2OS
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C7H12F2N2OS/c1-7(2,5(10)13)6(12)11-3-4(8)9/h4H,3H2,1-2H3,(H2,10,13)(H,11,12)
InChIKeyFHGSMTPHZMLNHM-UHFFFAOYSA-N
XLogP0.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.68
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-amino-2,2-dimethyl-3-sulfanylidene-N-(2,3,3-trimethylbutyl)propanamide
CID 83144311
3-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106277356
2-bromo-N-(2,2-difluoroethyl)-2-methylpropanamide
CID 114328988
3-amino-N-(3,3-dimethylbutan-2-yl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 104828391
N-[2-[(3-amino-2,2-dimethyl-3-sulfanylidenepropanoyl)amino]ethyl]cyclopropanecarboxamide
CID 113481378
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
2-amino-N-(2,2-difluoroethyl)-2-phenylpropanamide
CID 115406878
tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
2-(2,2-difluoroethylamino)-2-methylpropanamide
CID 61220948
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,2-dimethylpropanamide
CID 62667449
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 55053279

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide (CID 115407186) is 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)NCC(F)F)C(N)=S.
What is the InChIKey of 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is FHGSMTPHZMLNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2OS/c1-7(2,5(10)13)6(12)11-3-4(8)9/h4H,3H2,1-2H3,(H2,10,13)(H,11,12).
What are the key properties of 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 210.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoroethyl)-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 115407186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).