N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide

C11H12F2N2OS — CID 62094599

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
SMILESCC(CC(N)=S)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H12F2N2OS/c1-6(5-9(14)17)15-11(16)10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyXHBRWUVKOHNZJY-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.76
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide (PubChem CID 62094599) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
PubChem CID62094599
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
SMILESCC(CC(N)=S)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H12F2N2OS/c1-6(5-9(14)17)15-11(16)10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16)
InChIKeyXHBRWUVKOHNZJY-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-(6-methylheptan-2-yl)benzamide
CID 78789460
(3R)-3-[(2-bromo-6-fluorobenzoyl)amino]butanoic acid
CID 167751934
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
N-(1-aminopropan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107015862
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4,6-trimethylbenzamide
CID 62092235
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153
2,6-difluoro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2566393
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N-methylbenzamide
CID 63223093
N-(1-bromopropan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016869
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(4-fluorophenyl)acetamide
CID 55033721
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
N-(1-aminopropan-2-yl)-2-fluoro-6-methoxybenzamide
CID 65434046

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide (CID 62094599) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide is CC(CC(N)=S)NC(=O)c1c(F)cccc1F.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide?
The InChIKey is XHBRWUVKOHNZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c1-6(5-9(14)17)15-11(16)10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide has a molecular weight of 258.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 62094599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).