1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea

C22H16ClFN4OS — CID 4135481

IUPAC1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H16ClFN4OS/c23-15-7-5-6-14(12-15)13-28-19-11-4-1-8-16(19)20(21(28)29)26-27-22(30)25-18-10-3-2-9-17(18)24/h1-12,29H,13H2,(H,25,30)/b27-26+
InChIKeyYFDVIUYECSKAOK-CYYJNZCTSA-N
MW438.92 g/mol
LogP6.67
Rot. Bonds4

About 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea

1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea (PubChem CID 4135481) has the molecular formula C22H16ClFN4OS and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea
PubChem CID4135481
Molecular FormulaC22H16ClFN4OS
Molecular Weight438.92 g/mol
Exact Mass438.07
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea
SMILESOc1c(/N=N/C(=S)Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H16ClFN4OS/c23-15-7-5-6-14(12-15)13-28-19-11-4-1-8-16(19)20(21(28)29)26-27-22(30)25-18-10-3-2-9-17(18)24/h1-12,29H,13H2,(H,25,30)/b27-26+
InChIKeyYFDVIUYECSKAOK-CYYJNZCTSA-N
XLogP6.67
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 56.67
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-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea (CID 4135481) is 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea is Oc1c(/N=N/C(=S)Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea?
The InChIKey is YFDVIUYECSKAOK-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H16ClFN4OS/c23-15-7-5-6-14(12-15)13-28-19-11-4-1-8-16(19)20(21(28)29)26-27-22(30)25-18-10-3-2-9-17(18)24/h1-12,29H,13H2,(H,25,30)/b27-26+.
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea?
1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea has a molecular weight of 438.92 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 4135481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).