1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C23H32N4O4S — CID 3175925

IUPAC1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCC1CCCO1
InChIInChI=1S/C23H32N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h10-12,18H,3-9,13-15H2,1-2H3,(H,24,32)(H,25,28)
InChIKeyQIBDLBKXVLEFDY-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.45
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3175925) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3175925
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCC1CCCO1
InChIInChI=1S/C23H32N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h10-12,18H,3-9,13-15H2,1-2H3,(H,24,32)(H,25,28)
InChIKeyQIBDLBKXVLEFDY-UHFFFAOYSA-N
XLogP2.45
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146614
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146164
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176297
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3175925) is 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCC1CCCO1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QIBDLBKXVLEFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h10-12,18H,3-9,13-15H2,1-2H3,(H,24,32)(H,25,28).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 460.60 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3175925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).