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

C12H14F2N2OS — CID 113303782

IUPAC3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
SMILESNC(=S)C(Cc1ccccc1)C(=O)NCC(F)F
InChIInChI=1S/C12H14F2N2OS/c13-10(14)7-16-12(17)9(11(15)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,15,18)(H,16,17)
InChIKeyMVSPSMTYQGKSFM-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.51
Rot. Bonds6

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

3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide (PubChem CID 113303782) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
PubChem CID113303782
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
SMILESNC(=S)C(Cc1ccccc1)C(=O)NCC(F)F
InChIInChI=1S/C12H14F2N2OS/c13-10(14)7-16-12(17)9(11(15)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,15,18)(H,16,17)
InChIKeyMVSPSMTYQGKSFM-UHFFFAOYSA-N
XLogP1.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
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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Related Compounds

3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
CID 106237116
3-amino-2-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-3-sulfanylidenepropanamide
CID 62641519
3-amino-2-benzyl-N-[(5-methylfuran-2-yl)methyl]-3-sulfanylidenepropanamide
CID 62524742
(2S)-2-amino-N-(3,3-difluoro-2-hydroxypropyl)-3-phenylpropanamide
CID 103796488
(2R)-2-amino-3-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103795784
3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 63327676
3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 79042897
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide
CID 63361577
2-amino-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 43500101
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-phenylpropanamide
CID 78996657

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide (CID 113303782) is 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide is NC(=S)C(Cc1ccccc1)C(=O)NCC(F)F.
What is the InChIKey of 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide?
The InChIKey is MVSPSMTYQGKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-10(14)7-16-12(17)9(11(15)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide has a molecular weight of 272.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 113303782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).