2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide

C18H17BrN4OS — CID 89308108

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(Br)cc1/C=N/NC(=O)C(C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN4OS/c1-11-7-8-14(19)9-13(11)10-20-23-17(24)12(2)25-18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,1-2H3,(H,21,22)(H,23,24)/b20-10+
InChIKeyIRLJHCKNCSVGSM-KEBDBYFISA-N
MW417.33 g/mol
LogP4.26
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide (PubChem CID 89308108) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
PubChem CID89308108
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
SMILESCc1ccc(Br)cc1/C=N/NC(=O)C(C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN4OS/c1-11-7-8-14(19)9-13(11)10-20-23-17(24)12(2)25-18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,1-2H3,(H,21,22)(H,23,24)/b20-10+
InChIKeyIRLJHCKNCSVGSM-KEBDBYFISA-N
XLogP4.26
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135615878
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
CID 15783145
N-[(Z)-(2-methylphenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523066
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide (CID 89308108) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide is Cc1ccc(Br)cc1/C=N/NC(=O)C(C)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide?
The InChIKey is IRLJHCKNCSVGSM-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-11-7-8-14(19)9-13(11)10-20-23-17(24)12(2)25-18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,1-2H3,(H,21,22)(H,23,24)/b20-10+.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide has a molecular weight of 417.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 89308108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).