tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate

C13H14N4O2S — CID 58381527

IUPACtert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(N=C=S)ccc21
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)19-12(18)17-10-5-4-8(15-7-20)6-9(10)11(14)16-17/h4-6H,1-3H3,(H2,14,16)
InChIKeyWIIVRIOJRBBADZ-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate

tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate (PubChem CID 58381527) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate
PubChem CID58381527
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Nametert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2cc(N=C=S)ccc21
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)19-12(18)17-10-5-4-8(15-7-20)6-9(10)11(14)16-17/h4-6H,1-3H3,(H2,14,16)
InChIKeyWIIVRIOJRBBADZ-UHFFFAOYSA-N
XLogP3.14
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate (CID 58381527) is tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)c2cc(N=C=S)ccc21.
What is the InChIKey of tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate?
The InChIKey is WIIVRIOJRBBADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-13(2,3)19-12(18)17-10-5-4-8(15-7-20)6-9(10)11(14)16-17/h4-6H,1-3H3,(H2,14,16).
What are the key properties of tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate?
tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate has a molecular weight of 290.35 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-isothiocyanatoindazole-1-carboxylate is sourced from PubChem (CID 58381527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).