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

C21H26N2O2S — CID 126134346

IUPAC(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-4-5-14-25-19-10-8-18(9-11-19)15-22-23-21(24)17(3)26-20-12-6-16(2)7-13-20/h6-13,15,17H,4-5,14H2,1-3H3,(H,23,24)/b22-15-/t17-/m0/s1
InChIKeyRIRNUVBCIJQJNB-WPGBELRESA-N
MW370.52 g/mol
LogP4.80
Rot. Bonds9

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

(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126134346) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID126134346
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCCCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-4-5-14-25-19-10-8-18(9-11-19)15-22-23-21(24)17(3)26-20-12-6-16(2)7-13-20/h6-13,15,17H,4-5,14H2,1-3H3,(H,23,24)/b22-15-/t17-/m0/s1
InChIKeyRIRNUVBCIJQJNB-WPGBELRESA-N
XLogP4.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126124421
(2R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126137049
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126120673
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
N-[(Z)-(4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92658946
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 126116620
2-(4-methylphenyl)sulfanyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 133244583
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 2857284
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (CID 126134346) is (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is CCCCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is RIRNUVBCIJQJNB-WPGBELRESA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-5-14-25-19-10-8-18(9-11-19)15-22-23-21(24)17(3)26-20-12-6-16(2)7-13-20/h6-13,15,17H,4-5,14H2,1-3H3,(H,23,24)/b22-15-/t17-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 370.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126134346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).