3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide

C10H9ClF2N2OS — CID 83088109

IUPAC3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)Nc1c(F)cc(F)cc1Cl)C(N)=S
InChIInChI=1S/C10H9ClF2N2OS/c1-4(9(14)17)10(16)15-8-6(11)2-5(12)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16)
InChIKeyZEUBBJVJHWDACI-UHFFFAOYSA-N
MW278.71 g/mol
LogP2.48
Rot. Bonds3

About 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide

3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide (PubChem CID 83088109) has the molecular formula C10H9ClF2N2OS and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide
PubChem CID83088109
Molecular FormulaC10H9ClF2N2OS
Molecular Weight278.71 g/mol
Exact Mass278.01
IUPAC Name3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)Nc1c(F)cc(F)cc1Cl)C(N)=S
InChIInChI=1S/C10H9ClF2N2OS/c1-4(9(14)17)10(16)15-8-6(11)2-5(12)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16)
InChIKeyZEUBBJVJHWDACI-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 52.48
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

2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83088281
(2S)-2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83087285
3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methoxypropanamide
CID 114145180
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
2-chloro-N-(2,6-dichloro-4-fluorophenyl)propanamide
CID 83078635
N-carbamoyl-2-(2-chloro-4,6-difluoroanilino)propanamide
CID 83081905
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
CID 62815576
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536
3-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 107615200
2-acetamido-N-(2-chloro-4,6-difluorophenyl)-3-sulfanylpropanamide
CID 107769794
(2S)-2-amino-N-(2-chloro-4,6-difluorophenyl)-3-phenylpropanamide
CID 83072762

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide (CID 83088109) is 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide is CC(C(=O)Nc1c(F)cc(F)cc1Cl)C(N)=S.
What is the InChIKey of 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
The InChIKey is ZEUBBJVJHWDACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2OS/c1-4(9(14)17)10(16)15-8-6(11)2-5(12)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide?
3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide has a molecular weight of 278.71 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-chloro-4,6-difluorophenyl)-2-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 83088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).