1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

C24H22FN3OS2 — CID 1141527

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C24H22FN3OS2/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-31-20)24(30)26-19-9-7-18(25)8-10-19/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyYYZCGGVAIFXHMB-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.74
Rot. Bonds5

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141527) has the molecular formula C24H22FN3OS2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141527
Molecular FormulaC24H22FN3OS2
Molecular Weight451.59 g/mol
Exact Mass451.12
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C24H22FN3OS2/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-31-20)24(30)26-19-9-7-18(25)8-10-19/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyYYZCGGVAIFXHMB-UHFFFAOYSA-N
XLogP5.74
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.74
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1141527) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is YYZCGGVAIFXHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3OS2/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-31-20)24(30)26-19-9-7-18(25)8-10-19/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 451.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).