N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide

C11H12BrClN2OS — CID 43805487

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H12BrClN2OS/c1-15(5-4-10(14)17)11(16)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,17)
InChIKeyKAYSQTZRPPJQFX-UHFFFAOYSA-N
MW335.65 g/mol
LogP2.85
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide (PubChem CID 43805487) has the molecular formula C11H12BrClN2OS and a molecular weight of 335.65 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
PubChem CID43805487
Molecular FormulaC11H12BrClN2OS
Molecular Weight335.65 g/mol
Exact Mass333.95
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H12BrClN2OS/c1-15(5-4-10(14)17)11(16)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,17)
InChIKeyKAYSQTZRPPJQFX-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 52.85
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

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
N-(2-amino-2-sulfanylideneethyl)-2,4-dibromo-N-methylbenzamide
CID 107938956
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
CID 107982240
N-(1-aminopropan-2-yl)-4-bromo-2-chloro-N-methylbenzamide
CID 119584919
N-(2-aminoethyl)-2,4-dichloro-N-methylbenzamide
CID 62686423
5-bromo-N-butyl-2-chloro-N-methylbenzamide
CID 60653969
4-bromo-2-chloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395077
4-bromo-N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzamide
CID 104556236

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide (CID 43805487) is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide is CN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide?
The InChIKey is KAYSQTZRPPJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2OS/c1-15(5-4-10(14)17)11(16)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide has a molecular weight of 335.65 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide is sourced from PubChem (CID 43805487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).