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

C24H25N3O4S — CID 3175761

IUPAC3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC2CCCO2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)25-24(32)27(13-19-3-2-8-29-19)12-17-9-16-10-21-22(31-14-30-21)11-20(16)26-23(17)28/h4-7,9-11,19H,2-3,8,12-14H2,1H3,(H,25,32)(H,26,28)
InChIKeyYIEFLBLHVCQAJB-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.94
Rot. Bonds5

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

3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3175761) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3175761
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC2CCCO2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)25-24(32)27(13-19-3-2-8-29-19)12-17-9-16-10-21-22(31-14-30-21)11-20(16)26-23(17)28/h4-7,9-11,19H,2-3,8,12-14H2,1H3,(H,25,32)(H,26,28)
InChIKeyYIEFLBLHVCQAJB-UHFFFAOYSA-N
XLogP3.94
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146164
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3170840
3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25453828
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1375324
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1149839

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 3175761) is 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC2CCCO2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is YIEFLBLHVCQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)25-24(32)27(13-19-3-2-8-29-19)12-17-9-16-10-21-22(31-14-30-21)11-20(16)26-23(17)28/h4-7,9-11,19H,2-3,8,12-14H2,1H3,(H,25,32)(H,26,28).
What are the key properties of 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 451.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3175761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).