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

C22H32N4O4S — CID 3176314

IUPAC1-[2-(dimethylamino)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(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C22H32N4O4S/c1-4-28-9-5-6-23-22(31)26(8-7-25(2)3)15-17-12-16-13-19-20(30-11-10-29-19)14-18(16)24-21(17)27/h12-14H,4-11,15H2,1-3H3,(H,23,31)(H,24,27)
InChIKeyMCCDKKFLNAIHFM-UHFFFAOYSA-N
MW448.59 g/mol
LogP1.96
Rot. Bonds10

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

1-[2-(dimethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176314) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)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-(dimethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176314
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[2-(dimethylamino)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(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C22H32N4O4S/c1-4-28-9-5-6-23-22(31)26(8-7-25(2)3)15-17-12-16-13-19-20(30-11-10-29-19)14-18(16)24-21(17)27/h12-14H,4-11,15H2,1-3H3,(H,23,31)(H,24,27)
InChIKeyMCCDKKFLNAIHFM-UHFFFAOYSA-N
XLogP1.96
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.96
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-(dimethylamino)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-(dimethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176314) is 1-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 1-[2-(dimethylamino)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 MCCDKKFLNAIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-4-28-9-5-6-23-22(31)26(8-7-25(2)3)15-17-12-16-13-19-20(30-11-10-29-19)14-18(16)24-21(17)27/h12-14H,4-11,15H2,1-3H3,(H,23,31)(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3-ethoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
1-[2-(dimethylamino)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 448.59 g/mol, XLogP of 1.96, 10 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-(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 3176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).