1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea

C24H21FN4OS — CID 3604671

IUPAC1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN4OS/c1-2-16-9-13-19(14-10-16)26-24(31)28-27-22-20-5-3-4-6-21(20)29(23(22)30)15-17-7-11-18(25)12-8-17/h3-14,30H,2,15H2,1H3,(H,26,31)/b28-27+
InChIKeyWTISJPQVXDHRBS-BYYHNAKLSA-N
MW432.52 g/mol
LogP6.58
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea

1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 3604671) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
PubChem CID3604671
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN4OS/c1-2-16-9-13-19(14-10-16)26-24(31)28-27-22-20-5-3-4-6-21(20)29(23(22)30)15-17-7-11-18(25)12-8-17/h3-14,30H,2,15H2,1H3,(H,26,31)/b28-27+
InChIKeyWTISJPQVXDHRBS-BYYHNAKLSA-N
XLogP6.58
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.58
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 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea (CID 3604671) is 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea is CCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is WTISJPQVXDHRBS-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21FN4OS/c1-2-16-9-13-19(14-10-16)26-24(31)28-27-22-20-5-3-4-6-21(20)29(23(22)30)15-17-7-11-18(25)12-8-17/h3-14,30H,2,15H2,1H3,(H,26,31)/b28-27+.
What are the key properties of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 432.52 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 3604671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).