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

C24H30N4O4S — CID 3176069

IUPAC1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C24H30N4O4S/c1-3-27(4-2)8-6-9-28(24(33)25-14-19-7-5-10-30-19)15-18-11-17-12-21-22(32-16-31-21)13-20(17)26-23(18)29/h5,7,10-13H,3-4,6,8-9,14-16H2,1-2H3,(H,25,33)(H,26,29)
InChIKeyBHGIVCCJQHUEQW-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.46
Rot. Bonds10

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

1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3176069) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3176069
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C24H30N4O4S/c1-3-27(4-2)8-6-9-28(24(33)25-14-19-7-5-10-30-19)15-18-11-17-12-21-22(32-16-31-21)13-20(17)26-23(18)29/h5,7,10-13H,3-4,6,8-9,14-16H2,1-2H3,(H,25,33)(H,26,29)
InChIKeyBHGIVCCJQHUEQW-UHFFFAOYSA-N
XLogP3.46
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.46
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-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3176069) is 1-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is BHGIVCCJQHUEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-3-27(4-2)8-6-9-28(24(33)25-14-19-7-5-10-30-19)15-18-11-17-12-21-22(32-16-31-21)13-20(17)26-23(18)29/h5,7,10-13H,3-4,6,8-9,14-16H2,1-2H3,(H,25,33)(H,26,29).
What are the key properties of 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 470.60 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3176069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).