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

C12H15FN2O2S — CID 81284104

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)C(N)=S)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-12(2,11(14)18)15-10(16)7-4-5-8(13)9(6-7)17-3/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyDFUUQAQVAYMSON-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.63
Rot. Bonds4

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

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide (PubChem CID 81284104) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
PubChem CID81284104
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)C(N)=S)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-12(2,11(14)18)15-10(16)7-4-5-8(13)9(6-7)17-3/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyDFUUQAQVAYMSON-UHFFFAOYSA-N
XLogP1.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.63
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-[(2S)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-3-methoxybenzamide
CID 97321512
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
CID 61120038
4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
CID 81289261
2-cyclopropyl-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283788
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-methoxy-5-methylbenzamide
CID 62504212
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-hydroxybenzamide
CID 61126113
tert-butyl (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 80998584
3-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methoxybenzamide
CID 61212548
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-6-bromonaphthalene-2-carboxamide
CID 115353856
4-fluoro-N-(2-hydroxy-2-methylbutyl)-3-methoxybenzamide
CID 81003078

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide (CID 81284104) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide is COc1cc(C(=O)NC(C)(C)C(N)=S)ccc1F.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide?
The InChIKey is DFUUQAQVAYMSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-12(2,11(14)18)15-10(16)7-4-5-8(13)9(6-7)17-3/h4-6H,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide has a molecular weight of 270.33 g/mol, XLogP of 1.63, 4 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-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 81284104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).