3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide

C15H20N2OS2 — CID 107761003

IUPAC3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESCC(C)C(C)SCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C15H20N2OS2/c1-9(2)10(3)19-8-12-11-6-4-5-7-13(11)20-14(12)15(18)17-16/h4-7,9-10H,8,16H2,1-3H3,(H,17,18)
InChIKeyIMOPQXCLFFLBCF-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.78
Rot. Bonds5

About 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide

3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 107761003) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID107761003
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESCC(C)C(C)SCc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C15H20N2OS2/c1-9(2)10(3)19-8-12-11-6-4-5-7-13(11)20-14(12)15(18)17-16/h4-7,9-10H,8,16H2,1-3H3,(H,17,18)
InChIKeyIMOPQXCLFFLBCF-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377
3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
CID 63576974
3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
CID 106926276
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572760
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63571772
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63577482
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572900
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide (CID 107761003) is 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide is CC(C)C(C)SCc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is IMOPQXCLFFLBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-9(2)10(3)19-8-12-11-6-4-5-7-13(11)20-14(12)15(18)17-16/h4-7,9-10H,8,16H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide?
3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 308.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 107761003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).