1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea

C15H12FN5O3S2 — CID 137196846

IUPAC1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C15H12FN5O3S2/c16-8-4-5-11-12(6-8)19-14(22)13(11)20-21-15(25)18-9-2-1-3-10(7-9)26(17,23)24/h1-7,19,22H,(H,18,25)(H2,17,23,24)/b21-20+
InChIKeyJLQOCUIWGOEVAR-QZQOTICOSA-N
MW393.43 g/mol
LogP3.14
Rot. Bonds3

About 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea

1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea (PubChem CID 137196846) has the molecular formula C15H12FN5O3S2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea
PubChem CID137196846
Molecular FormulaC15H12FN5O3S2
Molecular Weight393.43 g/mol
Exact Mass393.04
IUPAC Name1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C15H12FN5O3S2/c16-8-4-5-11-12(6-8)19-14(22)13(11)20-21-15(25)18-9-2-1-3-10(7-9)26(17,23)24/h1-7,19,22H,(H,18,25)(H2,17,23,24)/b21-20+
InChIKeyJLQOCUIWGOEVAR-QZQOTICOSA-N
XLogP3.14
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135836811
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196961
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196870
ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate
CID 135836804
4-amino-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135735285
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
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
2-[(6-fluoro-2-hydroxy-1H-indol-3-yl)diazenyl]-4-methyl-1H-pyrimidin-6-one
CID 135689752
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea (CID 137196846) is 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea is NS(=O)(=O)c1cccc(NC(=S)/N=N/c2c(O)[nH]c3cc(F)ccc23)c1.
What is the InChIKey of 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea?
The InChIKey is JLQOCUIWGOEVAR-QZQOTICOSA-N. The full InChI is InChI=1S/C15H12FN5O3S2/c16-8-4-5-11-12(6-8)19-14(22)13(11)20-21-15(25)18-9-2-1-3-10(7-9)26(17,23)24/h1-7,19,22H,(H,18,25)(H2,17,23,24)/b21-20+.
What are the key properties of 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea?
1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea has a molecular weight of 393.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).