(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

C17H18N2OS — CID 126128248

IUPAC(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-8-10-16(11-9-13)21-14(2)17(20)19-18-12-15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,19,20)/b18-12-/t14-/m0/s1
InChIKeyZFRHPUDUMDLGHN-HIXWQLQUSA-N
MW298.41 g/mol
LogP3.63
Rot. Bonds5

About (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126128248) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID126128248
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-8-10-16(11-9-13)21-14(2)17(20)19-18-12-15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,19,20)/b18-12-/t14-/m0/s1
InChIKeyZFRHPUDUMDLGHN-HIXWQLQUSA-N
XLogP3.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
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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Related Compounds

(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126124421
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]propanamide
CID 126147149
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126120673
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 126127045
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
(2R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126137049
[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 126116620
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (CID 126128248) is (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is ZFRHPUDUMDLGHN-HIXWQLQUSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-8-10-16(11-9-13)21-14(2)17(20)19-18-12-15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,19,20)/b18-12-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 298.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).