N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide

C15H21FN2OS — CID 82103769

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide
SMILESCCCCCN(CCC(N)=S)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2OS/c1-2-3-4-9-18(10-8-14(17)20)15(19)12-6-5-7-13(16)11-12/h5-7,11H,2-4,8-10H2,1H3,(H2,17,20)
InChIKeyXBECSSZYWNNIOU-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.13
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide (PubChem CID 82103769) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide
PubChem CID82103769
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide
SMILESCCCCCN(CCC(N)=S)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H21FN2OS/c1-2-3-4-9-18(10-8-14(17)20)15(19)12-6-5-7-13(16)11-12/h5-7,11H,2-4,8-10H2,1H3,(H2,17,20)
InChIKeyXBECSSZYWNNIOU-UHFFFAOYSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

3-fluoro-N,N-di(nonyl)benzamide
CID 533098
3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
N-(3-aminopropyl)-N-ethyl-3-fluorobenzamide
CID 43136499
3-amino-N,N-didecylbenzamide
CID 19389018
N-(3-amino-3-sulfanylidenepropyl)-N-butyl-4-chlorobenzamide
CID 82103676
N-(2-chloroethyl)-3-fluoro-N-propylbenzamide
CID 63392950
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-propoxybenzamide
CID 62921386
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
N-(3-amino-3-sulfanylidenepropyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 55172473
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
1-(3-fluorophenyl)-2-[methyl(pentyl)amino]ethanone
CID 43796075

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide (CID 82103769) is N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide is CCCCCN(CCC(N)=S)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide?
The InChIKey is XBECSSZYWNNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-2-3-4-9-18(10-8-14(17)20)15(19)12-6-5-7-13(16)11-12/h5-7,11H,2-4,8-10H2,1H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide has a molecular weight of 296.41 g/mol, XLogP of 3.13, 8 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-fluoro-N-pentylbenzamide is sourced from PubChem (CID 82103769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).