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

C21H24N4O4S — CID 3175952

IUPAC1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C21H24N4O4S/c1-24(2)5-6-25(21(30)22-11-16-4-3-7-27-16)12-15-8-14-9-18-19(29-13-28-18)10-17(14)23-20(15)26/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,22,30)(H,23,26)
InChIKeyTZOFBSUZUPJEAN-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.29
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175952) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175952
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C21H24N4O4S/c1-24(2)5-6-25(21(30)22-11-16-4-3-7-27-16)12-15-8-14-9-18-19(29-13-28-18)10-17(14)23-20(15)26/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,22,30)(H,23,26)
InChIKeyTZOFBSUZUPJEAN-UHFFFAOYSA-N
XLogP2.29
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175952) is 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is TZOFBSUZUPJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-24(2)5-6-25(21(30)22-11-16-4-3-7-27-16)12-15-8-14-9-18-19(29-13-28-18)10-17(14)23-20(15)26/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,22,30)(H,23,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 428.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).