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

C23H25N3O3S — CID 3176007

IUPAC3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C23H25N3O3S/c1-3-24-23(30)26(8-7-16-6-4-5-15(2)9-16)13-18-10-17-11-20-21(29-14-28-20)12-19(17)25-22(18)27/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyMWKMZZHWWSFMPO-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.50
Rot. Bonds6

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

3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3176007) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3176007
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C23H25N3O3S/c1-3-24-23(30)26(8-7-16-6-4-5-15(2)9-16)13-18-10-17-11-20-21(29-14-28-20)12-19(17)25-22(18)27/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyMWKMZZHWWSFMPO-UHFFFAOYSA-N
XLogP3.50
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176012
3-[3-(dimethylamino)propyl]-1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176302
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
3-(4-ethoxyphenyl)-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176003
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176297
1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176300
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
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175595
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 3177232

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3176007) is 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is MWKMZZHWWSFMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-24-23(30)26(8-7-16-6-4-5-15(2)9-16)13-18-10-17-11-20-21(29-14-28-20)12-19(17)25-22(18)27/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H,24,30)(H,25,27).
What are the key properties of 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 423.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3176007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).