3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide

C10H9F3N2OS — CID 62815576

IUPAC3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S
InChIInChI=1S/C10H9F3N2OS/c1-4(9(14)17)10(16)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16)
InChIKeyCDZIDKDCWNNITO-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.96
Rot. Bonds3

About 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide

3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide (PubChem CID 62815576) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
PubChem CID62815576
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S
InChIInChI=1S/C10H9F3N2OS/c1-4(9(14)17)10(16)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16)
InChIKeyCDZIDKDCWNNITO-UHFFFAOYSA-N
XLogP1.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.96
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

(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
3-amino-N-(3-fluoro-4-pyridinyl)-2-methyl-3-sulfanylidenepropanamide
CID 107595138
2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62814873
5-amino-2-methyl-N-(2,4,5-trifluorophenyl)pentanamide
CID 104685005
3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide
CID 83088109
(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 78917560
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
(2S)-N-(2-acetamido-4,5-difluorophenyl)-2-aminopropanamide
CID 119308430
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
N-carbamoyl-2-(2,4,5-trifluoroanilino)propanamide
CID 55118208

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide?
The IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide (CID 62815576) is 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide?
The canonical SMILES for 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide is CC(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S.
What is the InChIKey of 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide?
The InChIKey is CDZIDKDCWNNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c1-4(9(14)17)10(16)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide?
3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide has a molecular weight of 262.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 62815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).