1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea

C15H10FN5O3S — CID 135731027

IUPAC1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3F)c2c1
InChIInChI=1S/C15H10FN5O3S/c16-10-3-1-2-4-12(10)18-15(25)20-19-13-9-7-8(21(23)24)5-6-11(9)17-14(13)22/h1-7,17,22H,(H,18,25)/b20-19+
InChIKeyCFPISXKSXHUEHB-FMQUCBEESA-N
MW359.34 g/mol
LogP4.40
Rot. Bonds3

About 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea

1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea (PubChem CID 135731027) has the molecular formula C15H10FN5O3S and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
PubChem CID135731027
Molecular FormulaC15H10FN5O3S
Molecular Weight359.34 g/mol
Exact Mass359.05
IUPAC Name1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3F)c2c1
InChIInChI=1S/C15H10FN5O3S/c16-10-3-1-2-4-12(10)18-15(25)20-19-13-9-7-8(21(23)24)5-6-11(9)17-14(13)22/h1-7,17,22H,(H,18,25)/b20-19+
InChIKeyCFPISXKSXHUEHB-FMQUCBEESA-N
XLogP4.40
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.40
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
CID 135763300
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]furan-2-carboxamide
CID 3382763
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
(2R)-2-hydroxy-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylacetamide
CID 135617256
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
CID 4996808
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzenesulfonamide
CID 3718763
2-hydroxy-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-nitrobenzamide
CID 135976516

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea (CID 135731027) is 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea is O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3F)c2c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The InChIKey is CFPISXKSXHUEHB-FMQUCBEESA-N. The full InChI is InChI=1S/C15H10FN5O3S/c16-10-3-1-2-4-12(10)18-15(25)20-19-13-9-7-8(21(23)24)5-6-11(9)17-14(13)22/h1-7,17,22H,(H,18,25)/b20-19+.
What are the key properties of 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea has a molecular weight of 359.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 135731027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).