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

C24H27N3O3S — CID 3172252

IUPAC1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-29-20-9-10-22-18(13-20)12-19(23(28)26-22)16-27(15-17-6-3-2-4-7-17)24(31)25-14-21-8-5-11-30-21/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,25,31)(H,26,28)
InChIKeyYCWOQAZXZGKRAG-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.59
Rot. Bonds7

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

1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3172252) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3172252
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC3CCCO3)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-29-20-9-10-22-18(13-20)12-19(23(28)26-22)16-27(15-17-6-3-2-4-7-17)24(31)25-14-21-8-5-11-30-21/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,25,31)(H,26,28)
InChIKeyYCWOQAZXZGKRAG-UHFFFAOYSA-N
XLogP3.59
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea 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-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3172252) is 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC3CCCO3)cc2c1.
What is the InChIKey of 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is YCWOQAZXZGKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-20-9-10-22-18(13-20)12-19(23(28)26-22)16-27(15-17-6-3-2-4-7-17)24(31)25-14-21-8-5-11-30-21/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,25,31)(H,26,28).
What are the key properties of 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3172252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).