2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide

C16H18N6O2S — CID 71452193

IUPAC2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NN)sc(C(=O)NNCc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C16H18N6O2S/c1-8-9(2)14(25-13(8)15(23)21-17)16(24)22-18-7-12-19-10-5-3-4-6-11(10)20-12/h3-6,18H,7,17H2,1-2H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyQMBXFVZDXTUEJX-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.28
Rot. Bonds5

About 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide

2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71452193) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71452193
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NN)sc(C(=O)NNCc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C16H18N6O2S/c1-8-9(2)14(25-13(8)15(23)21-17)16(24)22-18-7-12-19-10-5-3-4-6-11(10)20-12/h3-6,18H,7,17H2,1-2H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyQMBXFVZDXTUEJX-UHFFFAOYSA-N
XLogP1.28
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71452193) is 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide is Cc1c(C(=O)NN)sc(C(=O)NNCc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is QMBXFVZDXTUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-8-9(2)14(25-13(8)15(23)21-17)16(24)22-18-7-12-19-10-5-3-4-6-11(10)20-12/h3-6,18H,7,17H2,1-2H3,(H,19,20)(H,21,23)(H,22,24).
What are the key properties of 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 358.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(1H-benzimidazol-2-ylmethyl)-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71452193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).