2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide

C16H23N3OS — CID 2855777

IUPAC2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1
InChIInChI=1S/C16H23N3OS/c1-13(21-12-14-6-4-3-5-7-14)16(20)18-17-15-8-10-19(2)11-9-15/h3-7,13H,8-12H2,1-2H3,(H,18,20)
InChIKeyFEKVHGCWWBBFBP-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.51
Rot. Bonds5

About 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide

2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide (PubChem CID 2855777) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
PubChem CID2855777
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1
InChIInChI=1S/C16H23N3OS/c1-13(21-12-14-6-4-3-5-7-14)16(20)18-17-15-8-10-19(2)11-9-15/h3-7,13H,8-12H2,1-2H3,(H,18,20)
InChIKeyFEKVHGCWWBBFBP-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide (CID 2855777) is 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide is CC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1.
What is the InChIKey of 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The InChIKey is FEKVHGCWWBBFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-13(21-12-14-6-4-3-5-7-14)16(20)18-17-15-8-10-19(2)11-9-15/h3-7,13H,8-12H2,1-2H3,(H,18,20).
What are the key properties of 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide has a molecular weight of 305.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide is sourced from PubChem (CID 2855777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).