N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide

C14H20FN3OS — CID 82104174

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
SMILESCN(C)CCN(CCC(N)=S)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3OS/c1-17(2)9-10-18(8-7-13(16)20)14(19)11-3-5-12(15)6-4-11/h3-6H,7-10H2,1-2H3,(H2,16,20)
InChIKeyUPEIQTQAAFIYFC-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.51
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide (PubChem CID 82104174) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
PubChem CID82104174
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
SMILESCN(C)CCN(CCC(N)=S)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3OS/c1-17(2)9-10-18(8-7-13(16)20)14(19)11-3-5-12(15)6-4-11/h3-6H,7-10H2,1-2H3,(H2,16,20)
InChIKeyUPEIQTQAAFIYFC-UHFFFAOYSA-N
XLogP1.51
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 82103974
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-(3-amino-3-sulfanylidenepropyl)-N-butyl-4-chlorobenzamide
CID 82103676
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
N-(3-amino-3-sulfanylidenepropyl)-4-iodo-N-(2-methoxyethyl)benzamide
CID 63287439
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
N-(2-amino-2-oxoethyl)-N-ethyl-4-fluorobenzamide
CID 103101753
N-(3-amino-3-sulfanylidenepropyl)-3-fluoro-N-pentylbenzamide
CID 82103769
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
CID 55131775
N-(3-amino-3-hydroxyiminopropyl)-4-fluoro-N-(2-methylpropyl)benzamide
CID 76917276
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide (CID 82104174) is N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide is CN(C)CCN(CCC(N)=S)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The InChIKey is UPEIQTQAAFIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-17(2)9-10-18(8-7-13(16)20)14(19)11-3-5-12(15)6-4-11/h3-6H,7-10H2,1-2H3,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide has a molecular weight of 297.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 82104174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).