3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide

C13H12N4OS — CID 55214028

IUPAC3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C13H12N4OS/c14-16-13(18)12-10(7-17-6-5-15-8-17)9-3-1-2-4-11(9)19-12/h1-6,8H,7,14H2,(H,16,18)
InChIKeyARYDCTDMJSWWHX-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.75
Rot. Bonds3

About 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide

3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 55214028) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID55214028
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1Cn1ccnc1
InChIInChI=1S/C13H12N4OS/c14-16-13(18)12-10(7-17-6-5-15-8-17)9-3-1-2-4-11(9)19-12/h1-6,8H,7,14H2,(H,16,18)
InChIKeyARYDCTDMJSWWHX-UHFFFAOYSA-N
XLogP1.75
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479
3-(imidazol-1-ylmethyl)thiophene-2-carbohydrazide
CID 63640929
N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62448315
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63577482
4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 37424239
3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 107761003
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587
3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 66323152

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide (CID 55214028) is 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2ccccc2c1Cn1ccnc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is ARYDCTDMJSWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-16-13(18)12-10(7-17-6-5-15-8-17)9-3-1-2-4-11(9)19-12/h1-6,8H,7,14H2,(H,16,18).
What are the key properties of 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 272.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 55214028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).