3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C25H33F2N3OS — CID 3411263

IUPAC3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C25H33F2N3OS/c1-3-10-29-11-5-7-20-14-19(8-9-24(20)29)18-30(12-6-13-31-4-2)25(32)28-23-16-21(26)15-22(27)17-23/h8-9,14-17H,3-7,10-13,18H2,1-2H3,(H,28,32)
InChIKeyWMXJFPWKDLPWHA-UHFFFAOYSA-N
MW461.62 g/mol
LogP5.75
Rot. Bonds10

About 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 3411263) has the molecular formula C25H33F2N3OS and a molecular weight of 461.62 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID3411263
Molecular FormulaC25H33F2N3OS
Molecular Weight461.62 g/mol
Exact Mass461.23
IUPAC Name3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C25H33F2N3OS/c1-3-10-29-11-5-7-20-14-19(8-9-24(20)29)18-30(12-6-13-31-4-2)25(32)28-23-16-21(26)15-22(27)17-23/h8-9,14-17H,3-7,10-13,18H2,1-2H3,(H,28,32)
InChIKeyWMXJFPWKDLPWHA-UHFFFAOYSA-N
XLogP5.75
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 3411263) is 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is WMXJFPWKDLPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3OS/c1-3-10-29-11-5-7-20-14-19(8-9-24(20)29)18-30(12-6-13-31-4-2)25(32)28-23-16-21(26)15-22(27)17-23/h8-9,14-17H,3-7,10-13,18H2,1-2H3,(H,28,32).
What are the key properties of 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 461.62 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-(3-ethoxypropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 3411263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).