1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

C22H23N3O4S — CID 3175647

IUPAC1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-14(15-5-3-2-4-6-15)23-22(30)25(7-8-26)12-17-9-16-10-19-20(29-13-28-19)11-18(16)24-21(17)27/h2-6,9-11,14,26H,7-8,12-13H2,1H3,(H,23,30)(H,24,27)
InChIKeyRKFIBGVZNSFKMJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.69
Rot. Bonds6

About 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3175647) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3175647
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-14(15-5-3-2-4-6-15)23-22(30)25(7-8-26)12-17-9-16-10-19-20(29-13-28-19)11-18(16)24-21(17)27/h2-6,9-11,14,26H,7-8,12-13H2,1H3,(H,23,30)(H,24,27)
InChIKeyRKFIBGVZNSFKMJ-UHFFFAOYSA-N
XLogP2.69
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593152
1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176010
1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40602292
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(1-phenylethyl)thiourea
CID 3170315
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176295
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146407

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3175647) is 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is CC(NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is RKFIBGVZNSFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14(15-5-3-2-4-6-15)23-22(30)25(7-8-26)12-17-9-16-10-19-20(29-13-28-19)11-18(16)24-21(17)27/h2-6,9-11,14,26H,7-8,12-13H2,1H3,(H,23,30)(H,24,27).
What are the key properties of 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 425.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3175647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).