(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide

C15H22N3OS+ — CID 7453489

IUPAC(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)NN=C1CC[NH+](C)CC1
InChIInChI=1S/C15H21N3OS/c1-12(20-14-6-4-3-5-7-14)15(19)17-16-13-8-10-18(2)11-9-13/h3-7,12H,8-11H2,1-2H3,(H,17,19)/p+1/t12-/m0/s1
InChIKeyHJLDJLWPZXCMEY-LBPRGKRZSA-O
MW292.43 g/mol
LogP0.95
Rot. Bonds4

About (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide

(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide (PubChem CID 7453489) has the molecular formula C15H22N3OS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide
PubChem CID7453489
Molecular FormulaC15H22N3OS+
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC Name(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)NN=C1CC[NH+](C)CC1
InChIInChI=1S/C15H21N3OS/c1-12(20-14-6-4-3-5-7-14)15(19)17-16-13-8-10-18(2)11-9-13/h3-7,12H,8-11H2,1-2H3,(H,17,19)/p+1/t12-/m0/s1
InChIKeyHJLDJLWPZXCMEY-LBPRGKRZSA-O
XLogP0.95
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide (CID 7453489) is (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)NN=C1CC[NH+](C)CC1.
What is the InChIKey of (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide?
The InChIKey is HJLDJLWPZXCMEY-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H21N3OS/c1-12(20-14-6-4-3-5-7-14)15(19)17-16-13-8-10-18(2)11-9-13/h3-7,12H,8-11H2,1-2H3,(H,17,19)/p+1/t12-/m0/s1.
What are the key properties of (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide?
(2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide has a molecular weight of 292.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 7453489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).