N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide

C11H12ClFN2OS — CID 81265606

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFN2OS/c1-15(6-5-9(14)17)11(16)7-3-2-4-8(12)10(7)13/h2-4H,5-6H2,1H3,(H2,14,17)
InChIKeyFQJOVHNNYFOZME-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.23
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide (PubChem CID 81265606) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
PubChem CID81265606
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFN2OS/c1-15(6-5-9(14)17)11(16)7-3-2-4-8(12)10(7)13/h2-4H,5-6H2,1H3,(H2,14,17)
InChIKeyFQJOVHNNYFOZME-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-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide 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

N-(5-bromopentyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 107206107
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
CID 107982240
N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265838
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
N-(5-amino-5-sulfanylidenepentyl)-3-chloro-2-fluorobenzamide
CID 81267427
methyl 2-[(3-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 80979404
N-[(3-aminophenyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81265785
3-chloro-N,N-diethyl-2-fluorobenzamide
CID 80949009
N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
CID 63186023
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide (CID 81265606) is N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide is CN(CCC(N)=S)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide?
The InChIKey is FQJOVHNNYFOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c1-15(6-5-9(14)17)11(16)7-3-2-4-8(12)10(7)13/h2-4H,5-6H2,1H3,(H2,14,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide 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-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 81265606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).