4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide

C25H24N4OS — CID 3459224

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C25H24N4OS/c1-16-8-11-21(14-17(16)2)18(3)28-29-24(30)20-12-9-19(10-13-20)15-31-25-26-22-6-4-5-7-23(22)27-25/h4-14H,15H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyGWRBLTQTNVWWKR-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.63
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide (PubChem CID 3459224) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
PubChem CID3459224
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C25H24N4OS/c1-16-8-11-21(14-17(16)2)18(3)28-29-24(30)20-12-9-19(10-13-20)15-31-25-26-22-6-4-5-7-23(22)27-25/h4-14H,15H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyGWRBLTQTNVWWKR-UHFFFAOYSA-N
XLogP5.63
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.63
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'}

Analyze 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(benzylideneamino)benzamide
CID 4033164
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-(3-oxocyclohexylidene)amino]benzamide
CID 6520130
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 29410939
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 5391782
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-phenoxyethyl)benzamide
CID 27758091

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide (CID 3459224) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide?
The InChIKey is GWRBLTQTNVWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-16-8-11-21(14-17(16)2)18(3)28-29-24(30)20-12-9-19(10-13-20)15-31-25-26-22-6-4-5-7-23(22)27-25/h4-14H,15H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide has a molecular weight of 428.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 3459224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).