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

C22H24FN3O2S — CID 1137455

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C22H24FN3O2S/c1-3-24-22(29)26(13-15-5-7-18(23)8-6-15)14-17-11-16-12-19(28-4-2)9-10-20(16)25-21(17)27/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyQSDFCHTWYCSKEK-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.96
Rot. Bonds7

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

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 1137455) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID1137455
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C22H24FN3O2S/c1-3-24-22(29)26(13-15-5-7-18(23)8-6-15)14-17-11-16-12-19(28-4-2)9-10-20(16)25-21(17)27/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyQSDFCHTWYCSKEK-UHFFFAOYSA-N
XLogP3.96
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.96
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]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea (CID 1137455) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea is CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is QSDFCHTWYCSKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-3-24-22(29)26(13-15-5-7-18(23)8-6-15)14-17-11-16-12-19(28-4-2)9-10-20(16)25-21(17)27/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 413.52 g/mol, XLogP of 3.96, 7 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]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 1137455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).