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

C24H27N3O3S — CID 3174113

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-16-5-3-6-19(11-16)25-24(31)27(15-21-7-4-10-30-21)14-18-12-17-13-20(29-2)8-9-22(17)26-23(18)28/h3,5-6,8-9,11-13,21H,4,7,10,14-15H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyZBGBDTPEWMVPMH-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds6

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

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3174113) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3174113
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-16-5-3-6-19(11-16)25-24(31)27(15-21-7-4-10-30-21)14-18-12-17-13-20(29-2)8-9-22(17)26-23(18)28/h3,5-6,8-9,11-13,21H,4,7,10,14-15H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyZBGBDTPEWMVPMH-UHFFFAOYSA-N
XLogP4.22
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.22
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea (CID 3174113) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZBGBDTPEWMVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-5-3-6-19(11-16)25-24(31)27(15-21-7-4-10-30-21)14-18-12-17-13-20(29-2)8-9-22(17)26-23(18)28/h3,5-6,8-9,11-13,21H,4,7,10,14-15H2,1-2H3,(H,25,31)(H,26,28).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.22, 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]-3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3174113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).