1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C24H36N4O4S — CID 3176337

IUPAC1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCOCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C24H36N4O4S/c1-4-27(5-2)9-10-28(24(33)25-8-7-11-30-6-3)17-19-14-18-15-21-22(32-13-12-31-21)16-20(18)26-23(19)29/h14-16H,4-13,17H2,1-3H3,(H,25,33)(H,26,29)
InChIKeyVKYBJFWQBNUBGE-UHFFFAOYSA-N
MW476.64 g/mol
LogP2.74
Rot. Bonds12

About 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176337) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176337
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC Name1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCOCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C24H36N4O4S/c1-4-27(5-2)9-10-28(24(33)25-8-7-11-30-6-3)17-19-14-18-15-21-22(32-13-12-31-21)16-20(18)26-23(19)29/h14-16H,4-13,17H2,1-3H3,(H,25,33)(H,26,29)
InChIKeyVKYBJFWQBNUBGE-UHFFFAOYSA-N
XLogP2.74
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176337) is 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCOCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is VKYBJFWQBNUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-4-27(5-2)9-10-28(24(33)25-8-7-11-30-6-3)17-19-14-18-15-21-22(32-13-12-31-21)16-20(18)26-23(19)29/h14-16H,4-13,17H2,1-3H3,(H,25,33)(H,26,29).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 476.64 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).