N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide

C14H20BrN3OS — CID 61415492

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)CCC(N)=S)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3OS/c1-17(9-11-3-5-12(15)6-4-11)10-14(19)18(2)8-7-13(16)20/h3-6H,7-10H2,1-2H3,(H2,16,20)
InChIKeyNQAQJIRGGFNKDN-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.02
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide (PubChem CID 61415492) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide
PubChem CID61415492
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)CCC(N)=S)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3OS/c1-17(9-11-3-5-12(15)6-4-11)10-14(19)18(2)8-7-13(16)20/h3-6H,7-10H2,1-2H3,(H2,16,20)
InChIKeyNQAQJIRGGFNKDN-UHFFFAOYSA-N
XLogP2.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 43290526
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 43527556
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide
CID 54988811
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
CID 61412837
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide (CID 61415492) is N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide is CN(CC(=O)N(C)CCC(N)=S)Cc1ccc(Br)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide?
The InChIKey is NQAQJIRGGFNKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-17(9-11-3-5-12(15)6-4-11)10-14(19)18(2)8-7-13(16)20/h3-6H,7-10H2,1-2H3,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide has a molecular weight of 358.31 g/mol, XLogP of 2.02, 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)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 61415492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).