N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide

C11H12ClFN2OS — CID 82875675

IUPACN-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(N)=S)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2OS/c1-2-15(6-10(14)17)11(16)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H2,14,17)
InChIKeyXJRGPRZECUCOCY-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.23
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide

N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide (PubChem CID 82875675) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
PubChem CID82875675
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(N)=S)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2OS/c1-2-15(6-10(14)17)11(16)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H2,14,17)
InChIKeyXJRGPRZECUCOCY-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
CID 81454050
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
N-(3-amino-2,2-dimethylpropyl)-3-chloro-4-fluoro-N-propylbenzamide
CID 82878831
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 31832383
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63049826
3-chloro-N-ethyl-4-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 106629287

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide (CID 82875675) is N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide is CCN(CC(N)=S)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide?
The InChIKey is XJRGPRZECUCOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c1-2-15(6-10(14)17)11(16)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H2,14,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide?
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide has a molecular weight of 274.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 82875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).