2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

C16H23N3OS — CID 4655961

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3OS/c1-13-3-5-14(6-4-13)11-21-12-16(20)18-17-15-7-9-19(2)10-8-15/h3-6H,7-12H2,1-2H3,(H,18,20)
InChIKeyIYWSMYMYOOSDRO-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.43
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (PubChem CID 4655961) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
PubChem CID4655961
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3OS/c1-13-3-5-14(6-4-13)11-21-12-16(20)18-17-15-7-9-19(2)10-8-15/h3-6H,7-12H2,1-2H3,(H,18,20)
InChIKeyIYWSMYMYOOSDRO-UHFFFAOYSA-N
XLogP2.43
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide 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 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (CID 4655961) is 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is Cc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is IYWSMYMYOOSDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-13-3-5-14(6-4-13)11-21-12-16(20)18-17-15-7-9-19(2)10-8-15/h3-6H,7-12H2,1-2H3,(H,18,20).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 305.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 4655961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).