N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide

C13H14N4O2S — CID 929896

IUPACN-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide
SMILESOc1[nH]c2ccccc2c1/N=N/C(=S)N1CCOCC1
InChIInChI=1S/C13H14N4O2S/c18-12-11(9-3-1-2-4-10(9)14-12)15-16-13(20)17-5-7-19-8-6-17/h1-4,14,18H,5-8H2/b16-15+
InChIKeyVRTXSOMUJYNWQK-FOCLMDBBSA-N
MW290.35 g/mol
LogP2.57
Rot. Bonds1

About N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide

N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide (PubChem CID 929896) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide
PubChem CID929896
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide
SMILESOc1[nH]c2ccccc2c1/N=N/C(=S)N1CCOCC1
InChIInChI=1S/C13H14N4O2S/c18-12-11(9-3-1-2-4-10(9)14-12)15-16-13(20)17-5-7-19-8-6-17/h1-4,14,18H,5-8H2/b16-15+
InChIKeyVRTXSOMUJYNWQK-FOCLMDBBSA-N
XLogP2.57
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide?
The IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide (CID 929896) is N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide?
The canonical SMILES for N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide is Oc1[nH]c2ccccc2c1/N=N/C(=S)N1CCOCC1.
What is the InChIKey of N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide?
The InChIKey is VRTXSOMUJYNWQK-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12-11(9-3-1-2-4-10(9)14-12)15-16-13(20)17-5-7-19-8-6-17/h1-4,14,18H,5-8H2/b16-15+.
What are the key properties of N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide?
N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide has a molecular weight of 290.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1H-indol-3-yl)imino]morpholine-4-carbothioamide is sourced from PubChem (CID 929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).