3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide

C16H16N4OS — CID 4164331

IUPAC3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide
SMILESCC(Cn1cnc2ccccc21)C(=O)NN=Cc1cccs1
InChIInChI=1S/C16H16N4OS/c1-12(16(21)19-18-9-13-5-4-8-22-13)10-20-11-17-14-6-2-3-7-15(14)20/h2-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyLHWSKCNYUCIFIF-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.88
Rot. Bonds5

About 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide

3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide (PubChem CID 4164331) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide
PubChem CID4164331
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide
SMILESCC(Cn1cnc2ccccc21)C(=O)NN=Cc1cccs1
InChIInChI=1S/C16H16N4OS/c1-12(16(21)19-18-9-13-5-4-8-22-13)10-20-11-17-14-6-2-3-7-15(14)20/h2-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyLHWSKCNYUCIFIF-UHFFFAOYSA-N
XLogP2.88
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide (CID 4164331) is 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide is CC(Cn1cnc2ccccc21)C(=O)NN=Cc1cccs1.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide?
The InChIKey is LHWSKCNYUCIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12(16(21)19-18-9-13-5-4-8-22-13)10-20-11-17-14-6-2-3-7-15(14)20/h2-9,11-12H,10H2,1H3,(H,19,21).
What are the key properties of 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide?
3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide has a molecular weight of 312.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide is sourced from PubChem (CID 4164331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).