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

C22H32N4O3S — CID 3175934

IUPAC3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C22H32N4O3S/c1-4-7-8-23-22(30)26(10-9-25(5-2)6-3)14-17-11-16-12-19-20(29-15-28-19)13-18(16)24-21(17)27/h11-13H,4-10,14-15H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyWZFPIRGOHWPPHC-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.08
Rot. Bonds10

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

3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175934) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175934
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C22H32N4O3S/c1-4-7-8-23-22(30)26(10-9-25(5-2)6-3)14-17-11-16-12-19-20(29-15-28-19)13-18(16)24-21(17)27/h11-13H,4-10,14-15H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyWZFPIRGOHWPPHC-UHFFFAOYSA-N
XLogP3.08
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175934) is 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is WZFPIRGOHWPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-7-8-23-22(30)26(10-9-25(5-2)6-3)14-17-11-16-12-19-20(29-15-28-19)13-18(16)24-21(17)27/h11-13H,4-10,14-15H2,1-3H3,(H,23,30)(H,24,27).
What are the key properties of 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 432.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-(diethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).