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

C15H22N3OS+ — CID 7099582

IUPACN-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide
SMILESC[NH+]1CCC(=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)/p+1
InChIKeyLTKNKXFDISRKEQ-UHFFFAOYSA-O
MW292.43 g/mol
LogP0.95
Rot. Bonds5

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

N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide (PubChem CID 7099582) has the molecular formula C15H22N3OS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide
PubChem CID7099582
Molecular FormulaC15H22N3OS+
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC NameN-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide
SMILESC[NH+]1CCC(=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)/p+1
InChIKeyLTKNKXFDISRKEQ-UHFFFAOYSA-O
XLogP0.95
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide (CID 7099582) is N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide is C[NH+]1CCC(=NNC(=O)CCSc2ccccc2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide?
The InChIKey is LTKNKXFDISRKEQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide?
N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide has a molecular weight of 292.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 7099582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).