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

C23H34N4O3S — CID 3176328

IUPAC1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-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)NCC(C)C
InChIInChI=1S/C23H34N4O3S/c1-5-26(6-2)7-8-27(23(31)24-14-16(3)4)15-18-11-17-12-20-21(30-10-9-29-20)13-19(17)25-22(18)28/h11-13,16H,5-10,14-15H2,1-4H3,(H,24,31)(H,25,28)
InChIKeyPSGJPFBRMMRHEM-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.97
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176328) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-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-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176328
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-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)NCC(C)C
InChIInChI=1S/C23H34N4O3S/c1-5-26(6-2)7-8-27(23(31)24-14-16(3)4)15-18-11-17-12-20-21(30-10-9-29-20)13-19(17)25-22(18)28/h11-13,16H,5-10,14-15H2,1-4H3,(H,24,31)(H,25,28)
InChIKeyPSGJPFBRMMRHEM-UHFFFAOYSA-N
XLogP2.97
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylamino)ethyl]-3-(2-methylpropyl)-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-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176328) is 1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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)NCC(C)C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is PSGJPFBRMMRHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-26(6-2)7-8-27(23(31)24-14-16(3)4)15-18-11-17-12-20-21(30-10-9-29-20)13-19(17)25-22(18)28/h11-13,16H,5-10,14-15H2,1-4H3,(H,24,31)(H,25,28).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 446.62 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(2-methylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).