3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea

C23H30N4O2S — CID 3170299

IUPAC3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C23H30N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyDXIFKLNJGQLLRJ-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.51
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea

3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 3170299) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
PubChem CID3170299
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C23H30N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyDXIFKLNJGQLLRJ-UHFFFAOYSA-N
XLogP3.51
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(1-phenylethyl)thiourea
CID 3170294
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181
3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7107874
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 1453577
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3184512
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3176951
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175595
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (CID 3170299) is 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?
The InChIKey is DXIFKLNJGQLLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 426.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).