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

C23H30N4O3S — CID 3184512

IUPAC1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H30N4O3S/c1-4-29-19-8-9-21-17(14-19)13-18(22(28)25-21)16-27(11-6-10-26(2)3)23(31)24-15-20-7-5-12-30-20/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,31)(H,25,28)
InChIKeyNOZVVCZGKZTMHV-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.35
Rot. Bonds10

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

1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 3184512) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID3184512
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H30N4O3S/c1-4-29-19-8-9-21-17(14-19)13-18(22(28)25-21)16-27(11-6-10-26(2)3)23(31)24-15-20-7-5-12-30-20/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,31)(H,25,28)
InChIKeyNOZVVCZGKZTMHV-UHFFFAOYSA-N
XLogP3.35
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141662
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 1459170
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3170299
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
CID 1140350

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 3184512) is 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCc3ccco3)cc2c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is NOZVVCZGKZTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-4-29-19-8-9-21-17(14-19)13-18(22(28)25-21)16-27(11-6-10-26(2)3)23(31)24-15-20-7-5-12-30-20/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H,24,31)(H,25,28).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 442.59 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3184512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).