ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate

C13H14N4O3S — CID 914723

IUPACethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate
SMILESCCOC(=O)n1c(O)c(/N=N/C(N)=S)c2cc(C)ccc21
InChIInChI=1S/C13H14N4O3S/c1-3-20-13(19)17-9-5-4-7(2)6-8(9)10(11(17)18)15-16-12(14)21/h4-6,18H,3H2,1-2H3,(H2,14,21)/b16-15+
InChIKeyVSFGLACRFIEPIO-FOCLMDBBSA-N
MW306.35 g/mol
LogP2.99
Rot. Bonds2

About ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate

ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate (PubChem CID 914723) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate
PubChem CID914723
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate
SMILESCCOC(=O)n1c(O)c(/N=N/C(N)=S)c2cc(C)ccc21
InChIInChI=1S/C13H14N4O3S/c1-3-20-13(19)17-9-5-4-7(2)6-8(9)10(11(17)18)15-16-12(14)21/h4-6,18H,3H2,1-2H3,(H2,14,21)/b16-15+
InChIKeyVSFGLACRFIEPIO-FOCLMDBBSA-N
XLogP2.99
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate?
The IUPAC name of ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate (CID 914723) is ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate.
What is the SMILES notation for ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate?
The canonical SMILES for ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate is CCOC(=O)n1c(O)c(/N=N/C(N)=S)c2cc(C)ccc21.
What is the InChIKey of ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate?
The InChIKey is VSFGLACRFIEPIO-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-3-20-13(19)17-9-5-4-7(2)6-8(9)10(11(17)18)15-16-12(14)21/h4-6,18H,3H2,1-2H3,(H2,14,21)/b16-15+.
What are the key properties of ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate?
ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate has a molecular weight of 306.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindole-1-carboxylate is sourced from PubChem (CID 914723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).