N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide

C13H15F3N2OS — CID 65098968

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3N2OS/c1-3-18(6-7(2)12(17)20)13(19)11-9(15)4-8(14)5-10(11)16/h4-5,7H,3,6H2,1-2H3,(H2,17,20)
InChIKeyNOXBWBMZDBTHDA-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.49
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide (PubChem CID 65098968) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
PubChem CID65098968
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3N2OS/c1-3-18(6-7(2)12(17)20)13(19)11-9(15)4-8(14)5-10(11)16/h4-5,7H,3,6H2,1-2H3,(H2,17,20)
InChIKeyNOXBWBMZDBTHDA-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 77056008
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098970
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(3-aminopropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65101704
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
CID 76910656
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-3-methylthiophene-2-carboxamide
CID 54987860
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
CID 54987663
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
CID 63194894

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide (CID 65098968) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide is CCN(CC(C)C(N)=S)C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The InChIKey is NOXBWBMZDBTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-3-18(6-7(2)12(17)20)13(19)11-9(15)4-8(14)5-10(11)16/h4-5,7H,3,6H2,1-2H3,(H2,17,20).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide has a molecular weight of 304.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide is sourced from PubChem (CID 65098968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).