3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide

C15H20N2O2S — CID 63361577

IUPAC3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)C(Cc1ccccc1)C(=O)NC1CCCOC1
InChIInChI=1S/C15H20N2O2S/c16-14(20)13(9-11-5-2-1-3-6-11)15(18)17-12-7-4-8-19-10-12/h1-3,5-6,12-13H,4,7-10H2,(H2,16,20)(H,17,18)
InChIKeyQXHKGCIQSYHTAY-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.43
Rot. Bonds5

About 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide (PubChem CID 63361577) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide
PubChem CID63361577
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)C(Cc1ccccc1)C(=O)NC1CCCOC1
InChIInChI=1S/C15H20N2O2S/c16-14(20)13(9-11-5-2-1-3-6-11)15(18)17-12-7-4-8-19-10-12/h1-3,5-6,12-13H,4,7-10H2,(H2,16,20)(H,17,18)
InChIKeyQXHKGCIQSYHTAY-UHFFFAOYSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(oxan-3-yl)-3-phenylpropanamide
CID 63361697
1-methyl-3-[(3R)-oxan-3-yl]-1-[(2R)-1-phenylbutan-2-yl]urea
CID 97219103
3-amino-2-benzyl-N-cyclobutyl-3-hydroxyiminopropanamide
CID 76943418
4-amino-N-(oxan-3-yl)-4-phenylbutanamide
CID 63363689
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
N-(oxan-3-yl)-2-phenoxyacetamide
CID 142540024
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 119309135
N-(oxan-3-yl)acetamide
CID 55285282
3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
CID 113303782
(2S)-4-benzyl-N-[(3S)-oxan-3-yl]morpholine-2-carboxamide
CID 99846749
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxane-3-carboxamide
CID 107861200

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide (CID 63361577) is 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide is NC(=S)C(Cc1ccccc1)C(=O)NC1CCCOC1.
What is the InChIKey of 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide?
The InChIKey is QXHKGCIQSYHTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-14(20)13(9-11-5-2-1-3-6-11)15(18)17-12-7-4-8-19-10-12/h1-3,5-6,12-13H,4,7-10H2,(H2,16,20)(H,17,18).
What are the key properties of 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide has a molecular weight of 292.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-(oxan-3-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 63361577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).