1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

C21H22N4OS — CID 10317518

IUPAC1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H22N4OS/c26-21(24-20-3-1-2-17-15-22-9-8-19(17)20)23-14-16-4-6-18(7-5-16)25-10-12-27-13-11-25/h1-9,15H,10-14H2,(H2,23,24,26)
InChIKeyMXRKTDXUWMCCQM-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.11
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (PubChem CID 10317518) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
PubChem CID10317518
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H22N4OS/c26-21(24-20-3-1-2-17-15-22-9-8-19(17)20)23-14-16-4-6-18(7-5-16)25-10-12-27-13-11-25/h1-9,15H,10-14H2,(H2,23,24,26)
InChIKeyMXRKTDXUWMCCQM-UHFFFAOYSA-N
XLogP4.11
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (CID 10317518) is 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCSCC2)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The InChIKey is MXRKTDXUWMCCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(24-20-3-1-2-17-15-22-9-8-19(17)20)23-14-16-4-6-18(7-5-16)25-10-12-27-13-11-25/h1-9,15H,10-14H2,(H2,23,24,26).
What are the key properties of 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea has a molecular weight of 378.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 10317518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).