N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide

C12H14BrClN2OS — CID 114025855

IUPACN-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
SMILESNC(=S)CCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClN2OS/c13-9-7-8(4-5-10(9)14)12(17)16-6-2-1-3-11(15)18/h4-5,7H,1-3,6H2,(H2,15,18)(H,16,17)
InChIKeyWPHANSNKWNBAJB-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.29
Rot. Bonds6

About N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide

N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide (PubChem CID 114025855) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
PubChem CID114025855
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC NameN-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
SMILESNC(=S)CCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClN2OS/c13-9-7-8(4-5-10(9)14)12(17)16-6-2-1-3-11(15)18/h4-5,7H,1-3,6H2,(H2,15,18)(H,16,17)
InChIKeyWPHANSNKWNBAJB-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
CID 114024478
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-4-hydroxybenzamide
CID 62666300
3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
N-(4-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81290247
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide?
The IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide (CID 114025855) is N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide.
What is the SMILES notation for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide?
The canonical SMILES for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide is NC(=S)CCCCNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide?
The InChIKey is WPHANSNKWNBAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c13-9-7-8(4-5-10(9)14)12(17)16-6-2-1-3-11(15)18/h4-5,7H,1-3,6H2,(H2,15,18)(H,16,17).
What are the key properties of N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide?
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide has a molecular weight of 349.68 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide is sourced from PubChem (CID 114025855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).