1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea

C23H19ClN4OS — CID 4116957

IUPAC1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H19ClN4OS/c1-15-6-12-18(13-7-15)25-23(30)27-26-21-19-4-2-3-5-20(19)28(22(21)29)14-16-8-10-17(24)11-9-16/h2-13,29H,14H2,1H3,(H,25,30)/b27-26+
InChIKeyQJVFWJLEMOBQMQ-CYYJNZCTSA-N
MW434.95 g/mol
LogP6.84
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea

1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea (PubChem CID 4116957) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
PubChem CID4116957
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H19ClN4OS/c1-15-6-12-18(13-7-15)25-23(30)27-26-21-19-4-2-3-5-20(19)28(22(21)29)14-16-8-10-17(24)11-9-16/h2-13,29H,14H2,1H3,(H,25,30)/b27-26+
InChIKeyQJVFWJLEMOBQMQ-CYYJNZCTSA-N
XLogP6.84
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.84
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-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea (CID 4116957) is 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea?
The InChIKey is QJVFWJLEMOBQMQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-15-6-12-18(13-7-15)25-23(30)27-26-21-19-4-2-3-5-20(19)28(22(21)29)14-16-8-10-17(24)11-9-16/h2-13,29H,14H2,1H3,(H,25,30)/b27-26+.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea has a molecular weight of 434.95 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4116957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).