1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea

C21H22FN3O2S — CID 1137454

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC)cc2c1
InChIInChI=1S/C21H22FN3O2S/c1-3-27-18-8-9-19-15(11-18)10-16(20(26)24-19)13-25(21(28)23-2)12-14-4-6-17(22)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyDRWFUXJQCGZUDW-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.57
Rot. Bonds6

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea (PubChem CID 1137454) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
PubChem CID1137454
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC)cc2c1
InChIInChI=1S/C21H22FN3O2S/c1-3-27-18-8-9-19-15(11-18)10-16(20(26)24-19)13-25(21(28)23-2)12-14-4-6-17(22)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyDRWFUXJQCGZUDW-UHFFFAOYSA-N
XLogP3.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.57
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea (CID 1137454) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The InChIKey is DRWFUXJQCGZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-3-27-18-8-9-19-15(11-18)10-16(20(26)24-19)13-25(21(28)23-2)12-14-4-6-17(22)7-5-14/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea has a molecular weight of 399.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 1137454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).