3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide

C11H14N2O2S — CID 82147616

IUPAC3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide
SMILESCC(COc1cccc(C(N)=O)c1)C(N)=S
InChIInChI=1S/C11H14N2O2S/c1-7(11(13)16)6-15-9-4-2-3-8(5-9)10(12)14/h2-5,7H,6H2,1H3,(H2,12,14)(H2,13,16)
InChIKeyAAJSWYQPBLMKLF-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.09
Rot. Bonds5

About 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide

3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide (PubChem CID 82147616) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide.

Molecular Properties

Compound Name3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide
PubChem CID82147616
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide
SMILESCC(COc1cccc(C(N)=O)c1)C(N)=S
InChIInChI=1S/C11H14N2O2S/c1-7(11(13)16)6-15-9-4-2-3-8(5-9)10(12)14/h2-5,7H,6H2,1H3,(H2,12,14)(H2,13,16)
InChIKeyAAJSWYQPBLMKLF-UHFFFAOYSA-N
XLogP1.09
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.09
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

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CID 65442579
3-(3-iodophenoxy)-2-methylpropanamide
CID 61400057
3-propoxybenzamide
CID 22311435
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-[2-(3-bromophenyl)-2-hydroxyethoxy]benzamide
CID 109416216
N-(2-amino-2-oxoethoxy)-3-(2-methylpropoxy)benzamide
CID 112551104
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
N'-hydroxy-3-(2-hydroxypropoxy)benzenecarboximidamide
CID 141009945
3-[[2-[3-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54823168
3-(10-bromodecoxy)benzamide
CID 59402968

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide?
The IUPAC name of 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide (CID 82147616) is 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide.
What is the SMILES notation for 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide?
The canonical SMILES for 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide is CC(COc1cccc(C(N)=O)c1)C(N)=S.
What is the InChIKey of 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide?
The InChIKey is AAJSWYQPBLMKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7(11(13)16)6-15-9-4-2-3-8(5-9)10(12)14/h2-5,7H,6H2,1H3,(H2,12,14)(H2,13,16).
What are the key properties of 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide?
3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide has a molecular weight of 238.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide is sourced from PubChem (CID 82147616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).