1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea

C22H15ClN4OS — CID 89411023

IUPAC1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea
SMILESO=Nc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C22H15ClN4OS/c23-20-10-9-17(26-22(29)25-15-5-7-16(27-28)8-6-15)13-19(20)21-18-4-2-1-3-14(18)11-12-24-21/h1-13H,(H2,25,26,29)
InChIKeyGYZFURZHDVNPLC-UHFFFAOYSA-N
MW418.91 g/mol
LogP6.76
Rot. Bonds4

About 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea

1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea (PubChem CID 89411023) has the molecular formula C22H15ClN4OS and a molecular weight of 418.91 g/mol. Its IUPAC name is 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea
PubChem CID89411023
Molecular FormulaC22H15ClN4OS
Molecular Weight418.91 g/mol
Exact Mass418.07
IUPAC Name1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea
SMILESO=Nc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C22H15ClN4OS/c23-20-10-9-17(26-22(29)25-15-5-7-16(27-28)8-6-15)13-19(20)21-18-4-2-1-3-14(18)11-12-24-21/h1-13H,(H2,25,26,29)
InChIKeyGYZFURZHDVNPLC-UHFFFAOYSA-N
XLogP6.76
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea?
The IUPAC name of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea (CID 89411023) is 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea?
The canonical SMILES for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea is O=Nc1ccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1.
What is the InChIKey of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea?
The InChIKey is GYZFURZHDVNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS/c23-20-10-9-17(26-22(29)25-15-5-7-16(27-28)8-6-15)13-19(20)21-18-4-2-1-3-14(18)11-12-24-21/h1-13H,(H2,25,26,29).
What are the key properties of 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea?
1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea has a molecular weight of 418.91 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea is sourced from PubChem (CID 89411023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).