N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide

C13H15BrCl2N2O2S — CID 107658202

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H15BrCl2N2O2S/c1-18(4-2-12(17)21)13(19)3-5-20-11-7-9(15)8(14)6-10(11)16/h6-7H,2-5H2,1H3,(H2,17,21)
InChIKeyCZULTDQJMIWUTD-UHFFFAOYSA-N
MW414.15 g/mol
LogP3.66
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide (PubChem CID 107658202) has the molecular formula C13H15BrCl2N2O2S and a molecular weight of 414.15 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide
PubChem CID107658202
Molecular FormulaC13H15BrCl2N2O2S
Molecular Weight414.15 g/mol
Exact Mass411.94
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H15BrCl2N2O2S/c1-18(4-2-12(17)21)13(19)3-5-20-11-7-9(15)8(14)6-10(11)16/h6-7H,2-5H2,1H3,(H2,17,21)
InChIKeyCZULTDQJMIWUTD-UHFFFAOYSA-N
XLogP3.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide (CID 107658202) is N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCOc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide?
The InChIKey is CZULTDQJMIWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O2S/c1-18(4-2-12(17)21)13(19)3-5-20-11-7-9(15)8(14)6-10(11)16/h6-7H,2-5H2,1H3,(H2,17,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide has a molecular weight of 414.15 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-2,5-dichlorophenoxy)-N-methylpropanamide is sourced from PubChem (CID 107658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).