N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide

C13H17FN2O2S — CID 102883156

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-3-8(6-12(15)19)16-13(17)10-5-4-9(18-2)7-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyBIDXKJGEXIGMQR-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.02
Rot. Bonds6

About N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide (PubChem CID 102883156) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
PubChem CID102883156
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide
SMILESCCC(CC(N)=S)NC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-3-8(6-12(15)19)16-13(17)10-5-4-9(18-2)7-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyBIDXKJGEXIGMQR-UHFFFAOYSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-3-yl)-2,4-dimethoxybenzamide
CID 62652163
2-fluoro-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 103604548
N-(2-aminobutyl)-2-fluoro-4-methoxybenzamide
CID 102884002
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 7887676
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-hydroxy-4-methylbenzamide
CID 62652346
2-fluoro-N-(2-hydroxybutyl)-4-methoxybenzamide
CID 102882133
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
N-(1-aminopentan-3-yl)-2,4-dimethoxybenzamide
CID 55101251
3-[(2-fluoro-4-methoxybenzoyl)amino]-4,4-dimethylpentanoic acid
CID 102882007
N-(1-aminobutan-2-yl)-2,4-dimethoxybenzamide
CID 63755359
N-(1-aminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 63754997
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107987793

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide (CID 102883156) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide is CCC(CC(N)=S)NC(=O)c1ccc(OC)cc1F.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide?
The InChIKey is BIDXKJGEXIGMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-8(6-12(15)19)16-13(17)10-5-4-9(18-2)7-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide has a molecular weight of 284.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 102883156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).