1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea

C26H21N3O5S — CID 3175834

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C26H21N3O5S/c30-25-18(9-17-10-23-24(34-15-33-23)11-20(17)28-25)13-29(26(35)27-19-4-2-1-3-5-19)12-16-6-7-21-22(8-16)32-14-31-21/h1-11H,12-15H2,(H,27,35)(H,28,30)
InChIKeyZSLAWHCRSOQNFL-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.38
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (PubChem CID 3175834) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
PubChem CID3175834
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C26H21N3O5S/c30-25-18(9-17-10-23-24(34-15-33-23)11-20(17)28-25)13-29(26(35)27-19-4-2-1-3-5-19)12-16-6-7-21-22(8-16)32-14-31-21/h1-11H,12-15H2,(H,27,35)(H,28,30)
InChIKeyZSLAWHCRSOQNFL-UHFFFAOYSA-N
XLogP4.38
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175840
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175585
1-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146558
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134032
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149944
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (CID 3175834) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)Nc1ccccc1)OCO3.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The InChIKey is ZSLAWHCRSOQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c30-25-18(9-17-10-23-24(34-15-33-23)11-20(17)28-25)13-29(26(35)27-19-4-2-1-3-5-19)12-16-6-7-21-22(8-16)32-14-31-21/h1-11H,12-15H2,(H,27,35)(H,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea has a molecular weight of 487.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 3175834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).