N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide

C13H16BrFN2OS — CID 114559245

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyCWFOTJICSCEACA-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.97
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide (PubChem CID 114559245) has the molecular formula C13H16BrFN2OS and a molecular weight of 347.25 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
PubChem CID114559245
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyCWFOTJICSCEACA-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.97
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-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
CID 76910656
ethyl 2-[(2-bromo-6-fluorobenzoyl)-(2-methylpropyl)amino]acetate
CID 114559509
2-bromo-N-ethyl-6-fluoro-N-methylbenzamide
CID 115678344
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
CID 114559235
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417
N-(2-amino-2-oxoethyl)-2-bromo-6-fluoro-N-propan-2-ylbenzamide
CID 115678505
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
CID 54987663
2-bromo-N-(2-chloropropyl)-6-fluoro-N-methylbenzamide
CID 114561002

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide (CID 114559245) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide is CCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Br.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide?
The InChIKey is CWFOTJICSCEACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide has a molecular weight of 347.25 g/mol, XLogP of 2.97, 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)-2-bromo-N-ethyl-6-fluorobenzamide is sourced from PubChem (CID 114559245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).