3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea

C27H35FN4OS — CID 3170874

IUPAC3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H35FN4OS/c1-5-31(6-2)13-7-12-29-27(34)32(17-21-8-10-24(28)11-9-21)18-23-16-22-15-19(3)14-20(4)25(22)30-26(23)33/h8-11,14-16H,5-7,12-13,17-18H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyDEZZPKIKNSNDEJ-UHFFFAOYSA-N
MW482.67 g/mol
LogP4.89
Rot. Bonds10

About 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea

3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 3170874) has the molecular formula C27H35FN4OS and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID3170874
Molecular FormulaC27H35FN4OS
Molecular Weight482.67 g/mol
Exact Mass482.25
IUPAC Name3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H35FN4OS/c1-5-31(6-2)13-7-12-29-27(34)32(17-21-8-10-24(28)11-9-21)18-23-16-22-15-19(3)14-20(4)25(22)30-26(23)33/h8-11,14-16H,5-7,12-13,17-18H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyDEZZPKIKNSNDEJ-UHFFFAOYSA-N
XLogP4.89
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea (CID 3170874) is 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea is CCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is DEZZPKIKNSNDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4OS/c1-5-31(6-2)13-7-12-29-27(34)32(17-21-8-10-24(28)11-9-21)18-23-16-22-15-19(3)14-20(4)25(22)30-26(23)33/h8-11,14-16H,5-7,12-13,17-18H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 482.67 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3170874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).