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

C16H23N3OS — CID 63572760

IUPAC3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCCC(C)N(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H23N3OS/c1-4-7-11(2)19(3)10-13-12-8-5-6-9-14(12)21-15(13)16(20)18-17/h5-6,8-9,11H,4,7,10,17H2,1-3H3,(H,18,20)
InChIKeyPBLLVUBSMMWONG-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.13
Rot. Bonds6

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

3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 63572760) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
PubChem CID63572760
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCCC(C)N(C)Cc1c(C(=O)NN)sc2ccccc12
InChIInChI=1S/C16H23N3OS/c1-4-7-11(2)19(3)10-13-12-8-5-6-9-14(12)21-15(13)16(20)18-17/h5-6,8-9,11H,4,7,10,17H2,1-3H3,(H,18,20)
InChIKeyPBLLVUBSMMWONG-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 104556587
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-[[2,2-dimethylpropyl(methyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63577482
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572900
3-(sulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63590827
3-(3-methylbutan-2-ylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 107761003
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
CID 63576974
3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 141054220
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide (CID 63572760) is 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide is CCCC(C)N(C)Cc1c(C(=O)NN)sc2ccccc12.
What is the InChIKey of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is PBLLVUBSMMWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-7-11(2)19(3)10-13-12-8-5-6-9-14(12)21-15(13)16(20)18-17/h5-6,8-9,11H,4,7,10,17H2,1-3H3,(H,18,20).
What are the key properties of 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 305.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pentan-2-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).