1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea

C23H25N3O3S — CID 3172324

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C23H25N3O3S/c1-28-19-9-10-21-16(13-19)12-17(22(27)25-21)14-26(15-20-8-5-11-29-20)23(30)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,30)(H,25,27)
InChIKeyOCONXUDHJVIIFW-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.91
Rot. Bonds6

About 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea (PubChem CID 3172324) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea
PubChem CID3172324
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C23H25N3O3S/c1-28-19-9-10-21-16(13-19)12-17(22(27)25-21)14-26(15-20-8-5-11-29-20)23(30)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,30)(H,25,27)
InChIKeyOCONXUDHJVIIFW-UHFFFAOYSA-N
XLogP3.91
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea (CID 3172324) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea is COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The InChIKey is OCONXUDHJVIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-28-19-9-10-21-16(13-19)12-17(22(27)25-21)14-26(15-20-8-5-11-29-20)23(30)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,30)(H,25,27).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea has a molecular weight of 423.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea is sourced from PubChem (CID 3172324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).