2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

C19H22BrN3OS — CID 6900774

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)cc1Br
InChIInChI=1S/C19H22BrN3OS/c1-13-10-18(14(2)9-17(13)20)25-12-19(24)22-21-11-15-5-7-16(8-6-15)23(3)4/h5-11H,12H2,1-4H3,(H,22,24)/b21-11+
InChIKeyMMYMIEYEELCVEU-SRZZPIQSSA-N
MW420.38 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6900774) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID6900774
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)cc1Br
InChIInChI=1S/C19H22BrN3OS/c1-13-10-18(14(2)9-17(13)20)25-12-19(24)22-21-11-15-5-7-16(8-6-15)23(3)4/h5-11H,12H2,1-4H3,(H,22,24)/b21-11+
InChIKeyMMYMIEYEELCVEU-SRZZPIQSSA-N
XLogP4.37
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2344852
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6902022
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-methylbutanamide
CID 5407219
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130777
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide
CID 5087294
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylanilino)acetamide;hydrochloride
CID 163329045
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
2-(2-bromo-4-ethylphenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4627721
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125359

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 6900774) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is Cc1cc(SCC(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is MMYMIEYEELCVEU-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-13-10-18(14(2)9-17(13)20)25-12-19(24)22-21-11-15-5-7-16(8-6-15)23(3)4/h5-11H,12H2,1-4H3,(H,22,24)/b21-11+.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 420.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6900774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).