1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

C18H17FN4O2S — CID 156828461

IUPAC1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(F)ccc21
InChIInChI=1S/C18H17FN4O2S/c1-3-23-15-9-4-11(19)10-14(15)16(17(23)24)21-22-18(26)20-12-5-7-13(25-2)8-6-12/h4-10,24H,3H2,1-2H3,(H,20,26)/b22-21+
InChIKeyHEAZJVLQUYOLLJ-QURGRASLSA-N
MW372.43 g/mol
LogP5.00
Rot. Bonds4

About 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (PubChem CID 156828461) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
PubChem CID156828461
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(F)ccc21
InChIInChI=1S/C18H17FN4O2S/c1-3-23-15-9-4-11(19)10-14(15)16(17(23)24)21-22-18(26)20-12-5-7-13(25-2)8-6-12/h4-10,24H,3H2,1-2H3,(H,20,26)/b22-21+
InChIKeyHEAZJVLQUYOLLJ-QURGRASLSA-N
XLogP5.00
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
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-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
CID 156828499
1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
CID 135950051
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197043
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)iminopentanamide
CID 4504812
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (CID 156828461) is 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)cc2)c2cc(F)ccc21.
What is the InChIKey of 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The InChIKey is HEAZJVLQUYOLLJ-QURGRASLSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-3-23-15-9-4-11(19)10-14(15)16(17(23)24)21-22-18(26)20-12-5-7-13(25-2)8-6-12/h4-10,24H,3H2,1-2H3,(H,20,26)/b22-21+.
What are the key properties of 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea has a molecular weight of 372.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 156828461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).