N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide

C12H14BrClN2OS — CID 113402939

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1cccc(Br)c1Cl)C(N)=S
InChIInChI=1S/C12H14BrClN2OS/c1-7(11(15)18)6-16(2)12(17)8-4-3-5-9(13)10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyJDXHJPHQAUYNLR-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.10
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide (PubChem CID 113402939) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide
PubChem CID113402939
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1cccc(Br)c1Cl)C(N)=S
InChIInChI=1S/C12H14BrClN2OS/c1-7(11(15)18)6-16(2)12(17)8-4-3-5-9(13)10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyJDXHJPHQAUYNLR-UHFFFAOYSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.10
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

3-bromo-2-chloro-N-methyl-N-(3-methylbutyl)benzamide
CID 103988541
3-bromo-2-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 113361108
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
3-bromo-2-chloro-N-methyl-N-(2-methylprop-2-enyl)benzamide
CID 103993167
3-bromo-2-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103988617
methyl 2-[(3-bromo-2-chlorobenzoyl)-methylamino]acetate
CID 103994339
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
3-bromo-2-chloro-N,N-diethylbenzamide
CID 103975185
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,4-dimethylthiophene-3-carboxamide
CID 79802021
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
CID 107676000
3-bromo-N-(2-bromopropyl)-N,2-dimethylbenzamide
CID 80666003
3-amino-2-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 112574727

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide (CID 113402939) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide is CC(CN(C)C(=O)c1cccc(Br)c1Cl)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide?
The InChIKey is JDXHJPHQAUYNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c1-7(11(15)18)6-16(2)12(17)8-4-3-5-9(13)10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide has a molecular weight of 349.68 g/mol, XLogP of 3.10, 4 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-2-chloro-N-methylbenzamide is sourced from PubChem (CID 113402939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).