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

C19H25N3O5S — CID 3176124

IUPAC1-(2-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C19H25N3O5S/c1-25-6-2-3-20-19(28)22(4-5-23)12-14-9-13-10-16-17(27-8-7-26-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,28)(H,21,24)
InChIKeyMOAFASASXHGZJI-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.00
Rot. Bonds8

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

1-(2-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176124) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-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-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176124
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-(2-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C19H25N3O5S/c1-25-6-2-3-20-19(28)22(4-5-23)12-14-9-13-10-16-17(27-8-7-26-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,28)(H,21,24)
InChIKeyMOAFASASXHGZJI-UHFFFAOYSA-N
XLogP1.00
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.00
H-Bond Donors ≤ 53
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-hydroxyethyl)-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-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176124) is 1-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is COCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is MOAFASASXHGZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-25-6-2-3-20-19(28)22(4-5-23)12-14-9-13-10-16-17(27-8-7-26-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,28)(H,21,24).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-methoxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
1-(2-hydroxyethyl)-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 407.49 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-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 3176124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).