2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide

C13H18BrN3OS — CID 54991682

IUPAC2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide
SMILESCC(CN(C)CC(=O)Nc1ccccc1Br)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-9(13(15)19)7-17(2)8-12(18)16-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUFQXMFZNWYWQHG-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.24
Rot. Bonds6

About 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide (PubChem CID 54991682) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide
PubChem CID54991682
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide
SMILESCC(CN(C)CC(=O)Nc1ccccc1Br)C(N)=S
InChIInChI=1S/C13H18BrN3OS/c1-9(13(15)19)7-17(2)8-12(18)16-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUFQXMFZNWYWQHG-UHFFFAOYSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78788147
N-(2-bromophenyl)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]acetamide
CID 111858986
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 47104711
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
methyl N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9252610
N-(2-bromophenyl)-2-[methyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]acetamide
CID 9252567
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243
N-(2-aminophenyl)-2-[methyl(2-methylpropyl)amino]acetamide
CID 43271763
3-(2-bromoanilino)-2-methylpropanethioamide
CID 82093456
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9252643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide (CID 54991682) is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide is CC(CN(C)CC(=O)Nc1ccccc1Br)C(N)=S.
What is the InChIKey of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide?
The InChIKey is UFQXMFZNWYWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-9(13(15)19)7-17(2)8-12(18)16-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide?
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide has a molecular weight of 344.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 54991682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).