N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide

C13H18N2O4S — CID 107728389

IUPACN-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O4S/c1-19-7-6-15(5-4-12(14)20)13(18)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H2,14,20)
InChIKeyHKGUVUOEQDBFKF-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.86
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 107728389) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
PubChem CID107728389
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O4S/c1-19-7-6-15(5-4-12(14)20)13(18)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H2,14,20)
InChIKeyHKGUVUOEQDBFKF-UHFFFAOYSA-N
XLogP0.86
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103957103
N-(3-amino-3-sulfanylidenepropyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 55172473
N-(3-amino-3-sulfanylidenepropyl)-4-iodo-N-(2-methoxyethyl)benzamide
CID 63287439
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
CID 63287221
N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107729074
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 63287704
4-amino-3-hydroxy-N,N-bis(2-methoxyethyl)benzamide
CID 107074165
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 107961794
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63287161
N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 104785884

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide (CID 107728389) is N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide is COCCN(CCC(N)=S)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is HKGUVUOEQDBFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-7-6-15(5-4-12(14)20)13(18)9-2-3-10(16)11(17)8-9/h2-3,8,16-17H,4-7H2,1H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 298.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 107728389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).