3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

C16H23N3OS — CID 63571772

IUPAC3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCC(C)CN(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H23N3OS/c1-4-11(2)9-19(3)10-13-12-7-5-6-8-14(12)21-15(13)16(20)18-17/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,20)
InChIKeyPIHPUOFMIBQZMR-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.98
Rot. Bonds6

About 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 63571772) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
PubChem CID63571772
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCC(C)CN(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H23N3OS/c1-4-11(2)9-19(3)10-13-12-7-5-6-8-14(12)21-15(13)16(20)18-17/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,20)
InChIKeyPIHPUOFMIBQZMR-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (CID 63571772) is 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is CCC(C)CN(C)Cc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is PIHPUOFMIBQZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-11(2)9-19(3)10-13-12-7-5-6-8-14(12)21-15(13)16(20)18-17/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,20).
What are the key properties of 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 305.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63571772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).