N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide

C12H15BrN2O2S — CID 61118844

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,11(14)18)15-10(16)8-6-7(17-3)4-5-9(8)13/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyZGPUJIPGLQCYGZ-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.25
Rot. Bonds4

About N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide (PubChem CID 61118844) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide
PubChem CID61118844
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,11(14)18)15-10(16)8-6-7(17-3)4-5-9(8)13/h4-6H,1-3H3,(H2,14,18)(H,15,16)
InChIKeyZGPUJIPGLQCYGZ-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.25
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

2-bromo-N-(1-chloro-2-methylpropan-2-yl)-5-methoxybenzamide
CID 114295003
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
CID 61120038
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-methoxy-5-methylbenzamide
CID 62504212
2-bromo-N-[3-(tert-butylamino)-3-oxopropyl]-5-methoxybenzamide
CID 115609106
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-N'-(2-hydroxybenzoyl)-5-methoxybenzohydrazide
CID 7661752
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-5-methoxy-N-(1-methylcyclopropyl)benzamide
CID 115634288

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide (CID 61118844) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NC(C)(C)C(N)=S)c1.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide?
The InChIKey is ZGPUJIPGLQCYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-12(2,11(14)18)15-10(16)8-6-7(17-3)4-5-9(8)13/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)-2-bromo-5-methoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-bromo-5-methoxybenzamide has a molecular weight of 331.24 g/mol, XLogP of 2.25, 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)-2-bromo-5-methoxybenzamide is sourced from PubChem (CID 61118844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).