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

C13H17FN2O2S — CID 62919550

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(C)(NC(=O)c1ccc(OC)c(F)c1)C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-4-13(2,12(15)19)16-11(17)8-5-6-10(18-3)9(14)7-8/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyCOVVXCCTGHSQEE-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.02
Rot. Bonds5

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

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide (PubChem CID 62919550) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
PubChem CID62919550
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(C)(NC(=O)c1ccc(OC)c(F)c1)C(N)=S
InChIInChI=1S/C13H17FN2O2S/c1-4-13(2,12(15)19)16-11(17)8-5-6-10(18-3)9(14)7-8/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyCOVVXCCTGHSQEE-UHFFFAOYSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81284104
N-(3-ethylpent-1-yn-3-yl)-3-fluoro-4-methoxybenzamide
CID 18165932
N-[(2S)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-3-methoxybenzamide
CID 97321512
N-(1-amino-2,4-dimethylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 81487072
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 61120213
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 120686277
2-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpentan-1-one
CID 116557002
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
2-(aminomethyl)-2-ethyl-1-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 116603784
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
3-[(3-fluoro-4-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172564

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide (CID 62919550) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide is CCC(C)(NC(=O)c1ccc(OC)c(F)c1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide?
The InChIKey is COVVXCCTGHSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-4-13(2,12(15)19)16-11(17)8-5-6-10(18-3)9(14)7-8/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide has a molecular weight of 284.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 62919550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).