3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide

C12H15N3OS2 — CID 63582377

IUPAC3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNCCSCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C12H15N3OS2/c13-5-6-17-7-9-8-3-1-2-4-10(8)18-11(9)12(16)15-14/h1-4H,5-7,13-14H2,(H,15,16)
InChIKeyGWOZUQBDFUQESB-UHFFFAOYSA-N
MW281.41 g/mol
LogP1.70
Rot. Bonds5

About 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide

3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 63582377) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID63582377
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNCCSCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C12H15N3OS2/c13-5-6-17-7-9-8-3-1-2-4-10(8)18-11(9)12(16)15-14/h1-4H,5-7,13-14H2,(H,15,16)
InChIKeyGWOZUQBDFUQESB-UHFFFAOYSA-N
XLogP1.70
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 107761003
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
CID 106926276
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572900
3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63571772
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63577482
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
CID 63576974
3-(2-aminoethylsulfanylmethyl)thiophene-2-carbohydrazide
CID 63640947
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide (CID 63582377) is 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide is NCCSCc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is GWOZUQBDFUQESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c13-5-6-17-7-9-8-3-1-2-4-10(8)18-11(9)12(16)15-14/h1-4H,5-7,13-14H2,(H,15,16).
What are the key properties of 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 281.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63582377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).