1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane

C21H20N6O3S — CID 139083842

IUPAC1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
SMILESC1CCOC1.Oc1[nH]c2ccccc2c1/N=N/C(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C17H12N6O2S.C4H8O/c24-15-13(9-5-1-3-7-11(9)18-15)20-22-17(26)23-21-14-10-6-2-4-8-12(10)19-16(14)25;1-2-4-5-3-1/h1-8,18-19,24-25H;1-4H2/b22-20+,23-21+;
InChIKeyZUVYQFWLBOJTBA-AFLLVNNISA-N
MW436.50 g/mol
LogP6.01
Rot. Bonds2

About 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane

1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane (PubChem CID 139083842) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane.

Molecular Properties

Compound Name1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
PubChem CID139083842
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
SMILESC1CCOC1.Oc1[nH]c2ccccc2c1/N=N/C(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C17H12N6O2S.C4H8O/c24-15-13(9-5-1-3-7-11(9)18-15)20-22-17(26)23-21-14-10-6-2-4-8-12(10)19-16(14)25;1-2-4-5-3-1/h1-8,18-19,24-25H;1-4H2/b22-20+,23-21+;
InChIKeyZUVYQFWLBOJTBA-AFLLVNNISA-N
XLogP6.01
TPSA130.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.01
H-Bond Donors ≤ 54
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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Related Compounds

(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-morpholin-4-ylacetamide;hydrochloride
CID 135770325
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-pyrrolidin-1-ylacetamide
CID 3070816
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
3-[(4-tert-butylphenyl)diazenyl]-1H-indol-2-ol
CID 3565046
3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
CID 135852417
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
CID 135801219
4-hydroxy-N-[(2-hydroxy-1H-indol-3-yl)imino]pentanamide
CID 3134459

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane?
The IUPAC name of 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane (CID 139083842) is 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane.
What is the SMILES notation for 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane?
The canonical SMILES for 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane is C1CCOC1.Oc1[nH]c2ccccc2c1/N=N/C(=S)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane?
The InChIKey is ZUVYQFWLBOJTBA-AFLLVNNISA-N. The full InChI is InChI=1S/C17H12N6O2S.C4H8O/c24-15-13(9-5-1-3-7-11(9)18-15)20-22-17(26)23-21-14-10-6-2-4-8-12(10)19-16(14)25;1-2-4-5-3-1/h1-8,18-19,24-25H;1-4H2/b22-20+,23-21+;.
What are the key properties of 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane?
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane has a molecular weight of 436.50 g/mol, XLogP of 6.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane is sourced from PubChem (CID 139083842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).