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

C16H23N3OS — CID 63577482

IUPAC3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCN(Cc1c(C(=O)NN)sc2ccccc12)CC(C)(C)C
InChIInChI=1S/C16H23N3OS/c1-16(2,3)10-19(4)9-12-11-7-5-6-8-13(11)21-14(12)15(20)18-17/h5-8H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyKBJNCYMWFJNDTC-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.98
Rot. Bonds4

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

3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 63577482) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
PubChem CID63577482
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCN(Cc1c(C(=O)NN)sc2ccccc12)CC(C)(C)C
InChIInChI=1S/C16H23N3OS/c1-16(2,3)10-19(4)9-12-11-7-5-6-8-13(11)21-14(12)15(20)18-17/h5-8H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyKBJNCYMWFJNDTC-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

3-[[methyl(2-methylbutyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63571772
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-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572760
3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572900
3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 141054220
3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 107761003
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
CID 63576974

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (CID 63577482) is 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is CN(Cc1c(C(=O)NN)sc2ccccc12)CC(C)(C)C.
What is the InChIKey of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is KBJNCYMWFJNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,3)10-19(4)9-12-11-7-5-6-8-13(11)21-14(12)15(20)18-17/h5-8H,9-10,17H2,1-4H3,(H,18,20).
What are the key properties of 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 305.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63577482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).