(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide

C22H28N2OS — CID 7261508

IUPAC(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide
SMILESC/C(=N/NC(=O)[C@H](C)SCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2OS/c1-16(19-11-13-20(14-12-19)22(3,4)5)23-24-21(25)17(2)26-15-18-9-7-6-8-10-18/h6-14,17H,15H2,1-5H3,(H,24,25)/b23-16-/t17-/m0/s1
InChIKeyGCVUXZXDAXCRCQ-HEQHKCQXSA-N
MW368.55 g/mol
LogP5.15
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide

(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide (PubChem CID 7261508) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide
PubChem CID7261508
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide
SMILESC/C(=N/NC(=O)[C@H](C)SCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N2OS/c1-16(19-11-13-20(14-12-19)22(3,4)5)23-24-21(25)17(2)26-15-18-9-7-6-8-10-18/h6-14,17H,15H2,1-5H3,(H,24,25)/b23-16-/t17-/m0/s1
InChIKeyGCVUXZXDAXCRCQ-HEQHKCQXSA-N
XLogP5.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.15
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)-1-(4-tert-butylphenyl)ethylideneamino]-2-hydroxy-2-phenylacetamide
CID 6341466
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
CID 5045046
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
4-tert-butyl-N-[4-[[1-(4-phenylphenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3370740
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide (CID 7261508) is (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide is C/C(=N/NC(=O)[C@H](C)SCc1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide?
The InChIKey is GCVUXZXDAXCRCQ-HEQHKCQXSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-16(19-11-13-20(14-12-19)22(3,4)5)23-24-21(25)17(2)26-15-18-9-7-6-8-10-18/h6-14,17H,15H2,1-5H3,(H,24,25)/b23-16-/t17-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide?
(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide has a molecular weight of 368.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 7261508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).