N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide

C13H17N3S — CID 61406895

IUPACN-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide
SMILESCC(C)(C)/N=C(/NN)c1cc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-13(2,3)15-12(16-14)11-8-9-6-4-5-7-10(9)17-11/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyAPAFNGBMZAHFPD-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.91
Rot. Bonds1

About N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide

N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide (PubChem CID 61406895) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide
PubChem CID61406895
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide
SMILESCC(C)(C)/N=C(/NN)c1cc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-13(2,3)15-12(16-14)11-8-9-6-4-5-7-10(9)17-11/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyAPAFNGBMZAHFPD-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
1-benzothiophene-2-carbothioamide
CID 15166169
N'-hydroxy-1-benzothiophene-2-carboximidamide
CID 6161317
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide?
The IUPAC name of N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide (CID 61406895) is N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide?
The canonical SMILES for N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide is CC(C)(C)/N=C(/NN)c1cc2ccccc2s1.
What is the InChIKey of N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide?
The InChIKey is APAFNGBMZAHFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)15-12(16-14)11-8-9-6-4-5-7-10(9)17-11/h4-8H,14H2,1-3H3,(H,15,16).
What are the key properties of N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide?
N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide has a molecular weight of 247.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-tert-butyl-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 61406895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).