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

C23H34N4O4S — CID 3176336

IUPAC1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC
InChIInChI=1S/C23H34N4O4S/c1-4-26(5-2)8-9-27(23(32)24-7-6-10-29-3)16-18-13-17-14-20-21(31-12-11-30-20)15-19(17)25-22(18)28/h13-15H,4-12,16H2,1-3H3,(H,24,32)(H,25,28)
InChIKeyMFGJYXOMVIIAPX-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.35
Rot. Bonds11

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

1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176336) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-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-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176336
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC
InChIInChI=1S/C23H34N4O4S/c1-4-26(5-2)8-9-27(23(32)24-7-6-10-29-3)16-18-13-17-14-20-21(31-12-11-30-20)15-19(17)25-22(18)28/h13-15H,4-12,16H2,1-3H3,(H,24,32)(H,25,28)
InChIKeyMFGJYXOMVIIAPX-UHFFFAOYSA-N
XLogP2.35
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.35
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-methoxypropyl)-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-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176336) is 1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is MFGJYXOMVIIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-4-26(5-2)8-9-27(23(32)24-7-6-10-29-3)16-18-13-17-14-20-21(31-12-11-30-20)15-19(17)25-22(18)28/h13-15H,4-12,16H2,1-3H3,(H,24,32)(H,25,28).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 462.62 g/mol, XLogP of 2.35, 11 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-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).