1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea

C17H15N3OS — CID 3625260

IUPAC1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-21-14-7-5-13(6-8-14)19-17(22)20-16-4-2-3-12-11-18-10-9-15(12)16/h2-11H,1H3,(H2,19,20,22)
InChIKeyJFTQXSVFUSVMTD-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.05
Rot. Bonds3

About 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea

1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea (PubChem CID 3625260) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
PubChem CID3625260
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C17H15N3OS/c1-21-14-7-5-13(6-8-14)19-17(22)20-16-4-2-3-12-11-18-10-9-15(12)16/h2-11H,1H3,(H2,19,20,22)
InChIKeyJFTQXSVFUSVMTD-UHFFFAOYSA-N
XLogP4.05
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea (CID 3625260) is 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cccc3cnccc23)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea?
The InChIKey is JFTQXSVFUSVMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-21-14-7-5-13(6-8-14)19-17(22)20-16-4-2-3-12-11-18-10-9-15(12)16/h2-11H,1H3,(H2,19,20,22).
What are the key properties of 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea?
1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea has a molecular weight of 309.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3625260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).