N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide

C11H11F3N2OS — CID 62303741

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide
SMILESNC(=S)Cc1ccc(NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)6-10(17)16-8-3-1-7(2-4-8)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyLIUDCWIXEKJOTH-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.41
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide (PubChem CID 62303741) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide
PubChem CID62303741
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide
SMILESNC(=S)Cc1ccc(NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)6-10(17)16-8-3-1-7(2-4-8)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyLIUDCWIXEKJOTH-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.41
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

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-(3-fluorophenyl)acetamide
CID 62303729
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]heptanamide
CID 114752772
3-[4-(2-amino-2-sulfanylideneethyl)phenyl]-1,1-dimethylurea
CID 79154739
N-(4-acetylphenyl)-3,3,3-trifluoropropanamide
CID 24695395
3-amino-N-[4-(2-hydroxyethyl)phenyl]-3-sulfanylidenepropanamide
CID 61236630
N-(3-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24692503
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
4-(2-amino-2-sulfanylideneethyl)-N-(4-hydroxyphenyl)benzamide
CID 82179485
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide (CID 62303741) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide is NC(=S)Cc1ccc(NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide?
The InChIKey is LIUDCWIXEKJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c12-11(13,14)6-10(17)16-8-3-1-7(2-4-8)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide has a molecular weight of 276.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 62303741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).