N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

C13H17ClN2OS — CID 5336509

IUPACN-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC/C(C)=N/NC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2OS/c1-4-9(2)15-16-13(17)10(3)18-12-7-5-11(14)6-8-12/h5-8,10H,4H2,1-3H3,(H,16,17)/b15-9+
InChIKeyLMOCRULTVNRWGI-OQLLNIDSSA-N
MW284.81 g/mol
LogP3.72
Rot. Bonds5

About N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 5336509) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID5336509
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC/C(C)=N/NC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2OS/c1-4-9(2)15-16-13(17)10(3)18-12-7-5-11(14)6-8-12/h5-8,10H,4H2,1-3H3,(H,16,17)/b15-9+
InChIKeyLMOCRULTVNRWGI-OQLLNIDSSA-N
XLogP3.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 5336509) is N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is CC/C(C)=N/NC(=O)C(C)Sc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is LMOCRULTVNRWGI-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-4-9(2)15-16-13(17)10(3)18-12-7-5-11(14)6-8-12/h5-8,10H,4H2,1-3H3,(H,16,17)/b15-9+.
What are the key properties of N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 284.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-butan-2-ylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 5336509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).