N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide

C13H16BrFN2OS — CID 107951184

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyCBBHFGPTGQDPDO-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.97
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide (PubChem CID 107951184) 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)-3-bromo-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
PubChem CID107951184
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyCBBHFGPTGQDPDO-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-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
CID 54987663
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
CID 107951193
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
CID 63194894
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-fluoro-N-methylbenzamide
CID 107951195
N,N-bis(2-amino-2-oxoethyl)-3-bromo-4-fluorobenzamide
CID 103707264
3-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzamide
CID 113339415
N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
CID 107948752
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55158896

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide (CID 107951184) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide is CCN(CC(C)C(N)=S)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide?
The InChIKey is CBBHFGPTGQDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c1-3-17(7-8(2)12(16)19)13(18)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-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)-3-bromo-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 107951184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).