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

C16H13FN4OS — CID 767164

IUPAC[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C16H13FN4OS/c17-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)14(15(21)22)19-20-16(18)23/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyJLJNYCOTJDVCSB-FMQUCBEESA-N
MW328.37 g/mol
LogP3.86
Rot. Bonds3

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

[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 767164) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
PubChem CID767164
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C16H13FN4OS/c17-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)14(15(21)22)19-20-16(18)23/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyJLJNYCOTJDVCSB-FMQUCBEESA-N
XLogP3.86
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.86
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-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea (CID 767164) is [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea is NC(=S)/N=N/c1c(O)n(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is JLJNYCOTJDVCSB-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)14(15(21)22)19-20-16(18)23/h1-8,22H,9H2,(H2,18,23)/b20-19+.
What are the key properties of [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea?
[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 328.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 767164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).