N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide

C11H12ClFN2OS — CID 114024478

IUPACN-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)CCCNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN2OS/c12-8-4-3-7(6-9(8)13)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyBGBHUTYTFGCHDM-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.28
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide

N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide (PubChem CID 114024478) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
PubChem CID114024478
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
SMILESNC(=S)CCCNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN2OS/c12-8-4-3-7(6-9(8)13)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyBGBHUTYTFGCHDM-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.28
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

N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
4-chloro-3-fluoro-N-(6-iodohexyl)benzamide
CID 107994492
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
CID 114025855
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
4-chloro-N-(4-cyanobutyl)-3-fluorobenzamide
CID 113343444
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-4-hydroxybenzamide
CID 62666300
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
N-(4-amino-4-sulfanylidenebutyl)benzamide
CID 62666024
N-(4-amino-4-sulfanylidenebutyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 55102214
N-(4-amino-4-sulfanylidenebutyl)-2,6-dichlorobenzamide
CID 62666216
N-(4-amino-4-sulfanylidenebutyl)-2-fluorobenzamide
CID 62666034
4-chloro-3-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 107990784

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide (CID 114024478) is N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide is NC(=S)CCCNC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide?
The InChIKey is BGBHUTYTFGCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c12-8-4-3-7(6-9(8)13)11(16)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide?
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide has a molecular weight of 274.75 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 114024478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).