N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide

C15H21N3OS — CID 4305066

IUPACN-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide
SMILESCN1CCC(=NNC(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c1-18-10-7-13(8-11-18)16-17-15(19)9-12-20-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,17,19)
InChIKeyLTKNKXFDISRKEQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.37
Rot. Bonds5

About N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide

N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide (PubChem CID 4305066) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide
PubChem CID4305066
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide
SMILESCN1CCC(=NNC(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C15H21N3OS/c1-18-10-7-13(8-11-18)16-17-15(19)9-12-20-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,17,19)
InChIKeyLTKNKXFDISRKEQ-UHFFFAOYSA-N
XLogP2.37
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.37
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 N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide (CID 4305066) is N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide is CN1CCC(=NNC(=O)CCSc2ccccc2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The InChIKey is LTKNKXFDISRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-18-10-7-13(8-11-18)16-17-15(19)9-12-20-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,17,19).
What are the key properties of N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide?
N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide has a molecular weight of 291.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-ylidene)amino]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 4305066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).