3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide

C9H7F3N2OS — CID 62814231

IUPAC3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
SMILESNC(=S)CC(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C9H7F3N2OS/c10-4-1-5(11)9(12)6(2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15)
InChIKeyZRYLTSHNUYPQOW-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.72
Rot. Bonds3

About 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide

3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide (PubChem CID 62814231) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
PubChem CID62814231
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
SMILESNC(=S)CC(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C9H7F3N2OS/c10-4-1-5(11)9(12)6(2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15)
InChIKeyZRYLTSHNUYPQOW-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminophenyl)-N-(2,3,5-trifluorophenyl)acetamide
CID 62810482
2-(4-sulfanylphenyl)-N-(2,3,5-trifluorophenyl)acetamide
CID 107028637
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865
N-(2,3,5-trifluorophenyl)carbamothioyl chloride
CID 135379068
2-chloro-N-[(2,3,5-trifluorophenyl)carbamoyl]acetamide
CID 62814110
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
N-phenyl-2-(2,3,5-trifluoroanilino)acetamide
CID 62810251
(2S)-2-amino-N-(2,3,5-trifluorophenyl)pentanamide
CID 94872912
1-[(3-methyloxetan-3-yl)methyl]-3-(2,3,5-trifluorophenyl)urea
CID 72859620
phenyl N-(2,3,5-trifluorophenyl)carbamate
CID 64592474
2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
3,5-dihydroxy-N-(2,3,5-trifluorophenyl)benzamide
CID 107703907

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide?
The IUPAC name of 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide (CID 62814231) is 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide.
What is the SMILES notation for 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide?
The canonical SMILES for 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide is NC(=S)CC(=O)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide?
The InChIKey is ZRYLTSHNUYPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c10-4-1-5(11)9(12)6(2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15).
What are the key properties of 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide?
3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide has a molecular weight of 248.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide is sourced from PubChem (CID 62814231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).